1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine

C12H19ClN2 — CID 116934580

IUPAC1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine
SMILESCC(C)(CN)CC(N)c1ccc(Cl)cc1
InChIInChI=1S/C12H19ClN2/c1-12(2,8-14)7-11(15)9-3-5-10(13)6-4-9/h3-6,11H,7-8,14-15H2,1-2H3
InChIKeyYFFWDRPLWSDZJL-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.71
Rot. Bonds4

About 1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine

1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine (PubChem CID 116934580) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine
PubChem CID116934580
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine
SMILESCC(C)(CN)CC(N)c1ccc(Cl)cc1
InChIInChI=1S/C12H19ClN2/c1-12(2,8-14)7-11(15)9-3-5-10(13)6-4-9/h3-6,11H,7-8,14-15H2,1-2H3
InChIKeyYFFWDRPLWSDZJL-UHFFFAOYSA-N
XLogP2.71
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.75
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-chlorophenyl)-3,3-dimethylbutan-1-amine
CID 43184844
3,3-dimethyl-1-(1H-pyrrol-3-yl)butane-1,4-diamine
CID 116934629
1-(4-chlorophenyl)-2-fluoroethanamine
CID 83816513
1-[4-(4-chlorophenyl)phenyl]ethane-1,2-diamine
CID 170894784
(2R)-2-amino-2-(4-chlorophenyl)ethanol;hydrochloride
CID 67033243
N,3,3-trimethyl-1-(4-propan-2-ylphenyl)butane-1,4-diamine
CID 116950062
2-amino-2-(4-chlorophenyl)-N,N-dimethylethanesulfonamide
CID 82359794
4-(1-amino-3,3-dimethylbutyl)aniline
CID 130042000
3-amino-3-(4-chlorophenyl)propan-1-ol
CID 17039435
1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine
CID 69494037
1-(4-chlorophenyl)-3-methoxypropan-1-amine;hydrochloride
CID 71756127
3,3-dimethyl-1-(4-methylphenyl)butan-1-amine;hydrochloride
CID 86263009

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine?
The IUPAC name of 1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine (CID 116934580) is 1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine is CC(C)(CN)CC(N)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine?
The InChIKey is YFFWDRPLWSDZJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-12(2,8-14)7-11(15)9-3-5-10(13)6-4-9/h3-6,11H,7-8,14-15H2,1-2H3.
What are the key properties of 1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine?
1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine has a molecular weight of 226.75 g/mol, XLogP of 2.71, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-3,3-dimethylbutane-1,4-diamine is sourced from PubChem (CID 116934580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).