1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine

C12H19ClN2 — CID 69494037

IUPAC1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine
SMILESCC(C)(C)C(N)C(N)c1ccc(Cl)cc1
InChIInChI=1S/C12H19ClN2/c1-12(2,3)11(15)10(14)8-4-6-9(13)7-5-8/h4-7,10-11H,14-15H2,1-3H3
InChIKeyJSMUNFOEFROMBD-UHFFFAOYSA-N
MW226.75 g/mol
LogP2.71
Rot. Bonds2

About 1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine

1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine (PubChem CID 69494037) has the molecular formula C12H19ClN2 and a molecular weight of 226.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine
PubChem CID69494037
Molecular FormulaC12H19ClN2
Molecular Weight226.75 g/mol
Exact Mass226.12
IUPAC Name1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine
SMILESCC(C)(C)C(N)C(N)c1ccc(Cl)cc1
InChIInChI=1S/C12H19ClN2/c1-12(2,3)11(15)10(14)8-4-6-9(13)7-5-8/h4-7,10-11H,14-15H2,1-3H3
InChIKeyJSMUNFOEFROMBD-UHFFFAOYSA-N
XLogP2.71
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
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

(1S,2R)-1-amino-1-(4-chlorophenyl)-3-methylbutan-2-ol
CID 131000817
1-(4-chlorophenyl)-2-methoxy-3,3-dimethylbutan-1-amine
CID 116724174
(1R)-1-amino-1-(4-chlorophenyl)propan-2-ol
CID 130676173
(1R,2R)-3,3-dimethyl-1-phenylbutane-1,2-diamine;dihydrochloride
CID 53487564
(1S)-1-(4-chlorophenyl)-2,2-dimethylpropan-1-ol
CID 58172166
(2R,3R)-3-amino-3-(4-chlorophenyl)-1,1,1-trifluoropropan-2-ol
CID 131607985
(1S)-1-(4-chlorophenyl)-2,2-difluoroethanamine;hydrochloride
CID 121438908
1-(4-chlorophenyl)-3,3,3-trifluoro-2-(trifluoromethyl)propan-1-amine
CID 103309498
(2S)-3-amino-3-(4-chlorophenyl)-2-methylpropanoic acid
CID 156800867
[(1S,2R)-2-amino-1,2-bis(4-chlorophenyl)ethyl]-tert-butylcarbamic acid
CID 174173203
O-[1-amino-1-(4-chlorophenyl)propan-2-yl]hydroxylamine
CID 126599884
(1S,2R)-1,2-bis(4-chlorophenyl)-N'-methylethane-1,2-diamine
CID 67126047

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine?
The IUPAC name of 1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine (CID 69494037) is 1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine.
What is the SMILES notation for 1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine?
The canonical SMILES for 1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine is CC(C)(C)C(N)C(N)c1ccc(Cl)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine?
The InChIKey is JSMUNFOEFROMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN2/c1-12(2,3)11(15)10(14)8-4-6-9(13)7-5-8/h4-7,10-11H,14-15H2,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine?
1-(4-chlorophenyl)-3,3-dimethylbutane-1,2-diamine has a molecular weight of 226.75 g/mol, XLogP of 2.71, 2 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-1,2-diamine is sourced from PubChem (CID 69494037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).