trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine

C22H32N4 — CID 11193351

IUPACtrans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine
SMILESCc1cccc(CN(C)[C@H]2CCCC[C@@H]2N(C)Cc2cccc(C)n2)n1
InChIInChI=1S/C22H32N4/c1-17-9-7-11-19(23-17)15-25(3)21-13-5-6-14-22(21)26(4)16-20-12-8-10-18(2)24-20/h7-12,21-22H,5-6,13-16H2,1-4H3/t21-,22-/m0/s1
InChIKeyNYIVRXYZJXSKMZ-VXKWHMMOSA-N
MW352.53 g/mol
LogP3.97
Rot. Bonds6

About trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine

trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine (PubChem CID 11193351) has the molecular formula C22H32N4 and a molecular weight of 352.53 g/mol. Its IUPAC name is trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine
PubChem CID11193351
Molecular FormulaC22H32N4
Molecular Weight352.53 g/mol
Exact Mass352.26
IUPAC Nametrans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine
SMILESCc1cccc(CN(C)[C@H]2CCCC[C@@H]2N(C)Cc2cccc(C)n2)n1
InChIInChI=1S/C22H32N4/c1-17-9-7-11-19(23-17)15-25(3)21-13-5-6-14-22(21)26(4)16-20-12-8-10-18(2)24-20/h7-12,21-22H,5-6,13-16H2,1-4H3/t21-,22-/m0/s1
InChIKeyNYIVRXYZJXSKMZ-VXKWHMMOSA-N
XLogP3.97
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.53
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine (CID 11193351) is trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine is Cc1cccc(CN(C)[C@H]2CCCC[C@@H]2N(C)Cc2cccc(C)n2)n1.
What is the InChIKey of trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine?
The InChIKey is NYIVRXYZJXSKMZ-VXKWHMMOSA-N. The full InChI is InChI=1S/C22H32N4/c1-17-9-7-11-19(23-17)15-25(3)21-13-5-6-14-22(21)26(4)16-20-12-8-10-18(2)24-20/h7-12,21-22H,5-6,13-16H2,1-4H3/t21-,22-/m0/s1.
What are the key properties of trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine?
trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine has a molecular weight of 352.53 g/mol, XLogP of 3.97, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1S,2S)-1-N,2-N-dimethyl-1-N,2-N-bis[(6-methyl-2-pyridinyl)methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 11193351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).