cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine

C85H177N13 — CID 167602672

IUPACcis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine
SMILESCC(C)C[C@H]1CCCC[C@@H]1NC(C)C.CC(C)N(C)[C@@H]1CCCC[C@H]1N(C)C(C)C.CC(C)N1CC2CC1CN2C(C)C.CC(C)N1CC2CN(C(C)C)CC2C1.CC(C)N1CCC2CN(C(C)C)CC2C1.CC(C)N1CCN(C(C)C)CC1.CC(C)NC1CCC(NC(C)C)CC1
InChIInChI=1S/C14H30N2.C13H26N2.C13H27N.C12H24N2.C12H26N2.C11H22N2.C10H22N2/c1-11(2)15(5)13-9-7-8-10-14(13)16(6)12(3)4;1-10(2)14-6-5-12-7-15(11(3)4)9-13(12)8-14;1-10(2)9-12-7-5-6-8-13(12)14-11(3)4;1-9(2)13-5-11-7-14(10(3)4)8-12(11)6-13;1-9(2)13-11-5-7-12(8-6-11)14-10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4/h11-14H,7-10H2,1-6H3;10-13H,5-9H2,1-4H3;10-14H,5-9H2,1-4H3;9-12H,5-8H2,1-4H3;9-14H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3/t13-,14-;;12-,13+;;;;/m1.1..../s1
InChIKeyJYKVHIUFWFIBLK-OEQNKYHZSA-N
MW1381.44 g/mol
LogP15.57
Rot. Bonds20

About cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine

cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine (PubChem CID 167602672) has the molecular formula C85H177N13 and a molecular weight of 1381.44 g/mol. Its IUPAC name is cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Namecis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine
PubChem CID167602672
Molecular FormulaC85H177N13
Molecular Weight1381.44 g/mol
Exact Mass1380.42
IUPAC Namecis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine
SMILESCC(C)C[C@H]1CCCC[C@@H]1NC(C)C.CC(C)N(C)[C@@H]1CCCC[C@H]1N(C)C(C)C.CC(C)N1CC2CC1CN2C(C)C.CC(C)N1CC2CN(C(C)C)CC2C1.CC(C)N1CCC2CN(C(C)C)CC2C1.CC(C)N1CCN(C(C)C)CC1.CC(C)NC1CCC(NC(C)C)CC1
InChIInChI=1S/C14H30N2.C13H26N2.C13H27N.C12H24N2.C12H26N2.C11H22N2.C10H22N2/c1-11(2)15(5)13-9-7-8-10-14(13)16(6)12(3)4;1-10(2)14-6-5-12-7-15(11(3)4)9-13(12)8-14;1-10(2)9-12-7-5-6-8-13(12)14-11(3)4;1-9(2)13-5-11-7-14(10(3)4)8-12(11)6-13;1-9(2)13-11-5-7-12(8-6-11)14-10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4/h11-14H,7-10H2,1-6H3;10-13H,5-9H2,1-4H3;10-14H,5-9H2,1-4H3;9-12H,5-8H2,1-4H3;9-14H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3/t13-,14-;;12-,13+;;;;/m1.1..../s1
InChIKeyJYKVHIUFWFIBLK-OEQNKYHZSA-N
XLogP15.57
TPSA68.49 Ų
H-Bond Donors3
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001381.44
LogP ≤ 515.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1013

Analyze cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine with MolForge

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Related Compounds

39,42,45,48,51,54,58,59,60,61,62,63-Dodecazahexadecacyclo[35.18.2.12,5.17,10.115,18.120,23.128,31.133,36.011,50.014,49.024,44.027,43.038,55.040,53.041,46.047,52]trihexacontane
CID 123932062
Bis(4-[3,5-bis[2,6-di(piperidin-2-yl)piperidin-4-yl]cyclohexyl]-2,6-di(piperidin-1-id-2-yl)piperidin-1-ide);4-[3-[2,6-di(piperidin-1-id-2-yl)piperidin-1-id-4-yl]-5-methylcyclohexyl]-2,6-di(piperidin-1-id-2-yl)piperidin-1-ide;bis(ruthenium(6+))
CID 145837967
6-methyl-2,3,3a,4,5,6,7,7a-octahydro-1H-indole;4-methyl-1,2,3,3a,5,6,7,7a-octahydropyrrolo[3,2-b]pyridine;7-methyl-7-azabicyclo[2.2.1]heptane;2-methyl-2-azabicyclo[2.2.2]octane
CID 161306588
1-(cyclohexylmethyl)-4-(3-methylbutyl)piperazine;2-(3-methylbutyl)pyrrolidine;1-(3-methylbutyl)-3-(pyrrolidin-1-ylmethyl)pyrrolidine;2-methylheptane;2-methylhexane;1-methyl-4-(3-methylbutyl)piperazine;2-methyl-1-(3-methylbutyl)pyrrolidine;3-methyl-1-(3-methylbutyl)pyrrolidine;2-methyloctane;1-(4-methylpentyl)piperazine;1-(4-methylpentyl)pyrrolidine;N,N,5-trimethylhexan-1-amine
CID 167627295

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine?
The IUPAC name of cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine (CID 167602672) is cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine?
The canonical SMILES for cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine is CC(C)C[C@H]1CCCC[C@@H]1NC(C)C.CC(C)N(C)[C@@H]1CCCC[C@H]1N(C)C(C)C.CC(C)N1CC2CC1CN2C(C)C.CC(C)N1CC2CN(C(C)C)CC2C1.CC(C)N1CCC2CN(C(C)C)CC2C1.CC(C)N1CCN(C(C)C)CC1.CC(C)NC1CCC(NC(C)C)CC1.
What is the InChIKey of cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine?
The InChIKey is JYKVHIUFWFIBLK-OEQNKYHZSA-N. The full InChI is InChI=1S/C14H30N2.C13H26N2.C13H27N.C12H24N2.C12H26N2.C11H22N2.C10H22N2/c1-11(2)15(5)13-9-7-8-10-14(13)16(6)12(3)4;1-10(2)14-6-5-12-7-15(11(3)4)9-13(12)8-14;1-10(2)9-12-7-5-6-8-13(12)14-11(3)4;1-9(2)13-5-11-7-14(10(3)4)8-12(11)6-13;1-9(2)13-11-5-7-12(8-6-11)14-10(3)4;1-8(2)12-6-11-5-10(12)7-13(11)9(3)4;1-9(2)11-5-7-12(8-6-11)10(3)4/h11-14H,7-10H2,1-6H3;10-13H,5-9H2,1-4H3;10-14H,5-9H2,1-4H3;9-12H,5-8H2,1-4H3;9-14H,5-8H2,1-4H3;8-11H,5-7H2,1-4H3;9-10H,5-8H2,1-4H3/t13-,14-;;12-,13+;;;;/m1.1..../s1.
What are the key properties of cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine?
cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine has a molecular weight of 1381.44 g/mol, XLogP of 15.57, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-2-(2-methylpropyl)-N-propan-2-ylcyclohexan-1-amine;2,5-di(propan-2-yl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridine;2,5-di(propan-2-yl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole;1-N,4-N-di(propan-2-yl)cyclohexane-1,4-diamine;2,5-di(propan-2-yl)-2,5-diazabicyclo[2.2.1]heptane;1,4-di(propan-2-yl)piperazine;trans-(1R,2R)-1-N,2-N-dimethyl-1-N,2-N-di(propan-2-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 167602672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).