trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine

C20H33ClN2 — CID 102435306

IUPACtrans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine
SMILESCCCCCC(C)N[C@@H]1CCCC[C@H]1NCc1ccc(Cl)cc1
InChIInChI=1S/C20H33ClN2/c1-3-4-5-8-16(2)23-20-10-7-6-9-19(20)22-15-17-11-13-18(21)14-12-17/h11-14,16,19-20,22-23H,3-10,15H2,1-2H3/t16?,19-,20-/m1/s1
InChIKeyXWQNLZZYWXRGLX-ODFWGIBRSA-N
MW336.95 g/mol
LogP5.30
Rot. Bonds9

About trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine

trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine (PubChem CID 102435306) has the molecular formula C20H33ClN2 and a molecular weight of 336.95 g/mol. Its IUPAC name is trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine
PubChem CID102435306
Molecular FormulaC20H33ClN2
Molecular Weight336.95 g/mol
Exact Mass336.23
IUPAC Nametrans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine
SMILESCCCCCC(C)N[C@@H]1CCCC[C@H]1NCc1ccc(Cl)cc1
InChIInChI=1S/C20H33ClN2/c1-3-4-5-8-16(2)23-20-10-7-6-9-19(20)22-15-17-11-13-18(21)14-12-17/h11-14,16,19-20,22-23H,3-10,15H2,1-2H3/t16?,19-,20-/m1/s1
InChIKeyXWQNLZZYWXRGLX-ODFWGIBRSA-N
XLogP5.30
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500336.95
LogP ≤ 55.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine
CID 102435304
1-N,2-N-bis[(4-chlorophenyl)methyl]cyclohexane-1,2-diamine
CID 51040605
1-N,2-N-bis[(4-butylphenyl)methyl]cyclohexane-1,2-diamine
CID 51040392
trans-(1R,2R)-2-[[(2S)-heptan-2-yl]amino]cyclohexan-1-ol
CID 124618869
1-N,2-N-bis[(4-propan-2-ylphenyl)methyl]cyclohexane-1,2-diamine
CID 18914017
2-[(4-chlorophenyl)methylamino]cycloheptan-1-ol
CID 60901146
1-N-[(4-chlorophenyl)methyl]cyclopentane-1,2-diamine
CID 115117343
2-chloro-N-[(4-propan-2-ylphenyl)methyl]cyclohexan-1-amine
CID 65025552
N-heptan-2-ylcycloheptanamine
CID 43082272
2-(octan-2-ylamino)cyclopentane-1-carbonitrile
CID 62743523
1-N-[(4-methylphenyl)methyl]-2-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine;dihydrochloride
CID 71502123
2-N-[(4-bromophenyl)methyl]-1-N-[(4-propylphenyl)methyl]cyclohexane-1,2-diamine
CID 71500072

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine (CID 102435306) is trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine is CCCCCC(C)N[C@@H]1CCCC[C@H]1NCc1ccc(Cl)cc1.
What is the InChIKey of trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine?
The InChIKey is XWQNLZZYWXRGLX-ODFWGIBRSA-N. The full InChI is InChI=1S/C20H33ClN2/c1-3-4-5-8-16(2)23-20-10-7-6-9-19(20)22-15-17-11-13-18(21)14-12-17/h11-14,16,19-20,22-23H,3-10,15H2,1-2H3/t16?,19-,20-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine?
trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine has a molecular weight of 336.95 g/mol, XLogP of 5.30, 9 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine is sourced from PubChem (CID 102435306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).