1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine

C31H35N5 — CID 91027062

IUPAC1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
SMILESc1ccc(CN(Cc2ccccn2)C2CCCCC2N(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C31H35N5/c1-2-12-26(13-3-1)22-35(23-27-14-6-9-19-32-27)30-17-4-5-18-31(30)36(24-28-15-7-10-20-33-28)25-29-16-8-11-21-34-29/h1-3,6-16,19-21,30-31H,4-5,17-18,22-25H2
InChIKeyKUAJHSBURNRJQJ-UHFFFAOYSA-N
MW477.66 g/mol
LogP5.89
Rot. Bonds10

About 1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine

1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine (PubChem CID 91027062) has the molecular formula C31H35N5 and a molecular weight of 477.66 g/mol. Its IUPAC name is 1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
PubChem CID91027062
Molecular FormulaC31H35N5
Molecular Weight477.66 g/mol
Exact Mass477.29
IUPAC Name1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
SMILESc1ccc(CN(Cc2ccccn2)C2CCCCC2N(Cc2ccccn2)Cc2ccccn2)cc1
InChIInChI=1S/C31H35N5/c1-2-12-26(13-3-1)22-35(23-27-14-6-9-19-32-27)30-17-4-5-18-31(30)36(24-28-15-7-10-20-33-28)25-29-16-8-11-21-34-29/h1-3,6-16,19-21,30-31H,4-5,17-18,22-25H2
InChIKeyKUAJHSBURNRJQJ-UHFFFAOYSA-N
XLogP5.89
TPSA45.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.66
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-benzyl-N-(pyridin-2-ylmethyl)cyclohexanamine
CID 71881409
2-[[(1R,2R)-2-[bis(carboxymethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]acetic acid
CID 176507613
trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine
CID 102375757
cis-(1R,2S)-N,2-dimethyl-N-[[4-[[methyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]cyclohexan-1-amine
CID 59989994
trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 102466161
N'-cyclopentyl-N'-(pyridin-2-ylmethyl)propane-1,3-diamine
CID 43137570
N-[[3,5-bis[[benzyl(pyridin-2-ylmethyl)amino]methyl]phenyl]methyl]-1-phenyl-N-(pyridin-2-ylmethyl)methanamine
CID 101191424
4-[[cyclopropyl(2-pyridin-2-ylethyl)amino]methyl]aniline
CID 60892235
1-N,1-N-bis(pyridin-2-ylmethyl)cyclohexane-1,3-diamine
CID 70873996
N-benzyl-N,N',N'-tris(pyridin-2-ylmethyl)propane-1,3-diamine
CID 101205113
4-methyl-N-[2-[[(1R,2R)-2-[2-[(4-methylphenyl)sulfonylamino]ethyl-(pyridin-2-ylmethyl)amino]cyclohexyl]-(pyridin-2-ylmethyl)amino]ethyl]benzenesulfonamide
CID 101423322
(1S,2R,7S)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol
CID 71500771

Frequently Asked Questions

What is the IUPAC name of 1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine?
The IUPAC name of 1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine (CID 91027062) is 1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for 1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine?
The canonical SMILES for 1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine is c1ccc(CN(Cc2ccccn2)C2CCCCC2N(Cc2ccccn2)Cc2ccccn2)cc1.
What is the InChIKey of 1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine?
The InChIKey is KUAJHSBURNRJQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35N5/c1-2-12-26(13-3-1)22-35(23-27-14-6-9-19-32-27)30-17-4-5-18-31(30)36(24-28-15-7-10-20-33-28)25-29-16-8-11-21-34-29/h1-3,6-16,19-21,30-31H,4-5,17-18,22-25H2.
What are the key properties of 1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine?
1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine has a molecular weight of 477.66 g/mol, XLogP of 5.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 91027062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).