trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine

C40H40N4 — CID 102375757

IUPACtrans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine
SMILESc1ccc(CN(Cc2ccc3ccccc3n2)[C@@H]2CCCC[C@H]2N(Cc2ccccc2)Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C40H40N4/c1-3-13-31(14-4-1)27-43(29-35-25-23-33-17-7-9-19-37(33)41-35)39-21-11-12-22-40(39)44(28-32-15-5-2-6-16-32)30-36-26-24-34-18-8-10-20-38(34)42-36/h1-10,13-20,23-26,39-40H,11-12,21-22,27-30H2/t39-,40-/m1/s1
InChIKeyZCWBTRYGOYGRJV-XRSDMRJBSA-N
MW576.79 g/mol
LogP8.80
Rot. Bonds10

About trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine

trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine (PubChem CID 102375757) has the molecular formula C40H40N4 and a molecular weight of 576.79 g/mol. Its IUPAC name is trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine
PubChem CID102375757
Molecular FormulaC40H40N4
Molecular Weight576.79 g/mol
Exact Mass576.33
IUPAC Nametrans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine
SMILESc1ccc(CN(Cc2ccc3ccccc3n2)[C@@H]2CCCC[C@H]2N(Cc2ccccc2)Cc2ccc3ccccc3n2)cc1
InChIInChI=1S/C40H40N4/c1-3-13-31(14-4-1)27-43(29-35-25-23-33-17-7-9-19-37(33)41-35)39-21-11-12-22-40(39)44(28-32-15-5-2-6-16-32)30-36-26-24-34-18-8-10-20-38(34)42-36/h1-10,13-20,23-26,39-40H,11-12,21-22,27-30H2/t39-,40-/m1/s1
InChIKeyZCWBTRYGOYGRJV-XRSDMRJBSA-N
XLogP8.80
TPSA32.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.79
LogP ≤ 58.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-phenyl-N,N-bis(quinolin-2-ylmethyl)methanamine
CID 86023570
1-N-benzyl-1-N,2-N,2-N-tris(pyridin-2-ylmethyl)cyclohexane-1,2-diamine
CID 91027062
2-bromo-N-methyl-N-(quinolin-2-ylmethyl)cyclohexan-1-amine
CID 102637233
trans-(1R,2R)-1-N,1-N,2-N-tribenzyl-2-N-[(3-methylphenyl)methyl]cyclohexane-1,2-diamine
CID 102466161
N-(quinolin-2-ylmethyl)cyclohexanamine
CID 28774764
4-N-methyl-4-N-(quinolin-2-ylmethyl)cyclohexane-1,4-diamine
CID 79112911
N-(2-phenylethyl)-N-(quinolin-2-ylmethyl)oxolane-2-carboxamide
CID 42789365
N-propyl-N-(quinolin-2-ylmethyl)piperidin-3-amine
CID 63638032
trans-(1S,2S)-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine
CID 70905536
(1S,2R,7S)-2-(dibenzylamino)-7-fluorocycloheptan-1-ol
CID 71500771
N,N-dibenzylcyclobutanamine
CID 70822586
3-cyclopentyl-N-(quinolin-2-ylmethyl)propan-1-amine
CID 103698449

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine (CID 102375757) is trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine is c1ccc(CN(Cc2ccc3ccccc3n2)[C@@H]2CCCC[C@H]2N(Cc2ccccc2)Cc2ccc3ccccc3n2)cc1.
What is the InChIKey of trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine?
The InChIKey is ZCWBTRYGOYGRJV-XRSDMRJBSA-N. The full InChI is InChI=1S/C40H40N4/c1-3-13-31(14-4-1)27-43(29-35-25-23-33-17-7-9-19-37(33)41-35)39-21-11-12-22-40(39)44(28-32-15-5-2-6-16-32)30-36-26-24-34-18-8-10-20-38(34)42-36/h1-10,13-20,23-26,39-40H,11-12,21-22,27-30H2/t39-,40-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine has a molecular weight of 576.79 g/mol, XLogP of 8.80, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N,2-N-dibenzyl-1-N,2-N-bis(quinolin-2-ylmethyl)cyclohexane-1,2-diamine is sourced from PubChem (CID 102375757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).