N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine

C13H21ClN2 — CID 115204388

IUPACN-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
SMILESCC(C)(CCN)CNCc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2/c1-13(2,7-8-15)10-16-9-11-3-5-12(14)6-4-11/h3-6,16H,7-10,15H2,1-2H3
InChIKeyXLGLKCYRKPUBKL-UHFFFAOYSA-N
MW240.78 g/mol
LogP2.80
Rot. Bonds6

About N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine

N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine (PubChem CID 115204388) has the molecular formula C13H21ClN2 and a molecular weight of 240.78 g/mol. Its IUPAC name is N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
PubChem CID115204388
Molecular FormulaC13H21ClN2
Molecular Weight240.78 g/mol
Exact Mass240.14
IUPAC NameN-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine
SMILESCC(C)(CCN)CNCc1ccc(Cl)cc1
InChIInChI=1S/C13H21ClN2/c1-13(2,7-8-15)10-16-9-11-3-5-12(14)6-4-11/h3-6,16H,7-10,15H2,1-2H3
InChIKeyXLGLKCYRKPUBKL-UHFFFAOYSA-N
XLogP2.80
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.78
LogP ≤ 52.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-[(4-chlorophenyl)methyl]-2-methylpropane-1,2-diamine
CID 115135848
1-[(4-chlorophenyl)methylamino]-2-methylpropan-2-ol
CID 60885282
N-[(4-chlorophenyl)methyl]-2-methyl-2-phenylpropan-1-amine
CID 55193502
3-[(4-chlorophenyl)methylamino]-2-hydroxy-2-methylpropanoic acid
CID 104643847
4-chloro-N-[(4-chloro-3-fluorophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 106140482
N-[(3-bromo-4-fluorophenyl)methyl]-4-chloro-2,2-dimethylbutan-1-amine
CID 106140108
N-[(4-tert-butylphenyl)methyl]-3-chloro-2,2-dimethylpropan-1-amine
CID 115363530
4-chloro-2,2-dimethyl-N-(pyridin-4-ylmethyl)butan-1-amine
CID 106140076
N-[(4-chlorophenyl)methyl]-1-(4-ethylphenyl)methanamine
CID 29031068
4,4-dimethyl-5-[(4-propan-2-ylphenyl)methylamino]pentan-1-ol
CID 103897565
2,2-dimethyl-N-[(2,3,4-trimethylphenyl)methyl]butane-1,4-diamine
CID 115204464
4,4-dimethyl-5-[(4-methylphenyl)methylamino]pentan-1-ol
CID 103897567

Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine?
The IUPAC name of N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine (CID 115204388) is N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine?
The canonical SMILES for N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine is CC(C)(CCN)CNCc1ccc(Cl)cc1.
What is the InChIKey of N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine?
The InChIKey is XLGLKCYRKPUBKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21ClN2/c1-13(2,7-8-15)10-16-9-11-3-5-12(14)6-4-11/h3-6,16H,7-10,15H2,1-2H3.
What are the key properties of N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine?
N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine has a molecular weight of 240.78 g/mol, XLogP of 2.80, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)methyl]-2,2-dimethylbutane-1,4-diamine is sourced from PubChem (CID 115204388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).