trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine

C35H40N2 — CID 102466161

IUPACtrans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine
SMILESCc1cccc(CN(Cc2ccccc2)[C@@H]2CCCC[C@H]2N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C35H40N2/c1-29-14-13-21-33(24-29)28-37(27-32-19-9-4-10-20-32)35-23-12-11-22-34(35)36(25-30-15-5-2-6-16-30)26-31-17-7-3-8-18-31/h2-10,13-21,24,34-35H,11-12,22-23,25-28H2,1H3/t34-,35-/m1/s1
InChIKeyWEDXGPSLLCBTLC-VSJLXWSYSA-N
MW488.72 g/mol
LogP8.01
Rot. Bonds10

About trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine

trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine (PubChem CID 102466161) has the molecular formula C35H40N2 and a molecular weight of 488.72 g/mol. Its IUPAC name is trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine
PubChem CID102466161
Molecular FormulaC35H40N2
Molecular Weight488.72 g/mol
Exact Mass488.32
IUPAC Nametrans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine
SMILESCc1cccc(CN(Cc2ccccc2)[C@@H]2CCCC[C@H]2N(Cc2ccccc2)Cc2ccccc2)c1
InChIInChI=1S/C35H40N2/c1-29-14-13-21-33(24-29)28-37(27-32-19-9-4-10-20-32)35-23-12-11-22-34(35)36(25-30-15-5-2-6-16-30)26-31-17-7-3-8-18-31/h2-10,13-21,24,34-35H,11-12,22-23,25-28H2,1H3/t34-,35-/m1/s1
InChIKeyWEDXGPSLLCBTLC-VSJLXWSYSA-N
XLogP8.01
TPSA6.48 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.72
LogP ≤ 58.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine with MolForge

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Related Compounds

N-benzyl-N-cyclohexyl-3-methylaniline
CID 21396776
1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 91027062
1-[cyclopropyl-[(3-methylphenyl)methyl]amino]-3-phenylpropan-2-ol
CID 42837050
2-(aminomethyl)-N-methyl-N-[(3-methylphenyl)methyl]cyclopentan-1-amine
CID 61414255
N-benzyl-2-[cyclopropyl-[(3-methylphenyl)methyl]amino]-N-ethylacetamide
CID 52676957
trans-(1S,2S)-2-[benzyl(ethyl)amino]cyclohexan-1-ol
CID 102731816
2-(dibenzylamino)cyclohexan-1-ol;methanesulfonic acid
CID 86743264
2-cyclopentyl-N-[(3-methylphenyl)methyl]-N-phenylacetamide
CID 91043678
N-[(3-methylphenyl)methyl]-N-(trifluoromethyl)cyclopropanamine
CID 71634575
(1S,2R,7S)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol
CID 71500771
N,N-dibenzylcyclobutanamine
CID 70822586
N'-benzyl-N'-[(3-methylphenyl)methyl]ethane-1,2-diamine
CID 39357118

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine (CID 102466161) is trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine is Cc1cccc(CN(Cc2ccccc2)[C@@H]2CCCC[C@H]2N(Cc2ccccc2)Cc2ccccc2)c1.
What is the InChIKey of trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine?
The InChIKey is WEDXGPSLLCBTLC-VSJLXWSYSA-N. The full InChI is InChI=1S/C35H40N2/c1-29-14-13-21-33(24-29)28-37(27-32-19-9-4-10-20-32)35-23-12-11-22-34(35)36(25-30-15-5-2-6-16-30)26-31-17-7-3-8-18-31/h2-10,13-21,24,34-35H,11-12,22-23,25-28H2,1H3/t34-,35-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine has a molecular weight of 488.72 g/mol, XLogP of 8.01, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine is sourced from PubChem (CID 102466161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).