trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine

C19H31ClN2 — CID 102435304

IUPACtrans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine
SMILESCC(C)CC(C)N[C@@H]1CCCC[C@H]1NCc1ccc(Cl)cc1
InChIInChI=1S/C19H31ClN2/c1-14(2)12-15(3)22-19-7-5-4-6-18(19)21-13-16-8-10-17(20)11-9-16/h8-11,14-15,18-19,21-22H,4-7,12-13H2,1-3H3/t15?,18-,19-/m1/s1
InChIKeyPSNMBGYUZCXTKY-JCNKGUCWSA-N
MW322.92 g/mol
LogP4.76
Rot. Bonds7

About trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine

trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine (PubChem CID 102435304) has the molecular formula C19H31ClN2 and a molecular weight of 322.92 g/mol. Its IUPAC name is trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Nametrans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine
PubChem CID102435304
Molecular FormulaC19H31ClN2
Molecular Weight322.92 g/mol
Exact Mass322.22
IUPAC Nametrans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine
SMILESCC(C)CC(C)N[C@@H]1CCCC[C@H]1NCc1ccc(Cl)cc1
InChIInChI=1S/C19H31ClN2/c1-14(2)12-15(3)22-19-7-5-4-6-18(19)21-13-16-8-10-17(20)11-9-16/h8-11,14-15,18-19,21-22H,4-7,12-13H2,1-3H3/t15?,18-,19-/m1/s1
InChIKeyPSNMBGYUZCXTKY-JCNKGUCWSA-N
XLogP4.76
TPSA24.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.92
LogP ≤ 54.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine with MolForge

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Related Compounds

1-N,2-N-bis[(4-chlorophenyl)methyl]cyclohexane-1,2-diamine
CID 51040605
trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-heptan-2-ylcyclohexane-1,2-diamine
CID 102435306
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
N-[(4-chlorophenyl)methyl]-4-methylpentan-2-amine
CID 21355577
1-N-(2,3-dimethylbutyl)-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine
CID 20674175
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-[1-(4-chlorophenyl)propan-2-yl]cycloheptanamine
CID 43677619
cis-(1R,2S)-2-[[(2S)-4-methylpentan-2-yl]amino]cyclohexan-1-ol
CID 124710665
trans-(1R,2R)-2-[(4-propan-2-ylphenyl)methylamino]cyclohexan-1-ol
CID 104923295
trans-(1R,2R)-1-N,2-N-bis[(4-fluorophenyl)methyl]cyclohexane-1,2-diamine
CID 18660068

Frequently Asked Questions

What is the IUPAC name of trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine?
The IUPAC name of trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine (CID 102435304) is trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine?
The canonical SMILES for trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine is CC(C)CC(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-(4-methylpentan-2-yl)cyclohexane-1,2-diamine?
The InChIKey is PSNMBGYUZCXTKY-JCNKGUCWSA-N. The full InChI is InChI=1S/C19H31ClN2/c1-14(2)12-15(3)22-19-7-5-4-6-18(19)21-13-16-8-10-17(20)11-9-16/h8-11,14-15,18-19,21-22H,4-7,12-13H2,1-3H3/t15?,18-,19-/m1/s1.
What are the key properties of trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine?
trans-(1R,2R)-1-N-[(4-chlorophenyl)methyl]-2-N-(4-methylpentan-2-yl)cyclohexane-1,2-diamine has a molecular weight of 322.92 g/mol, XLogP of 4.76, 7 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-(4-methylpentan-2-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 102435304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).