(2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine

C12H18ClN — CID 93422776

IUPAC(2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)[C@@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN/c1-12(2,3)11(14)8-9-4-6-10(13)7-5-9/h4-7,11H,8,14H2,1-3H3/t11-/m0/s1
InChIKeyMREXEPNPECNQQQ-NSHDSACASA-N
MW211.74 g/mol
LogP3.26
Rot. Bonds2

About (2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine

(2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine (PubChem CID 93422776) has the molecular formula C12H18ClN and a molecular weight of 211.74 g/mol. Its IUPAC name is (2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name(2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine
PubChem CID93422776
Molecular FormulaC12H18ClN
Molecular Weight211.74 g/mol
Exact Mass211.11
IUPAC Name(2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine
SMILESCC(C)(C)[C@@H](N)Cc1ccc(Cl)cc1
InChIInChI=1S/C12H18ClN/c1-12(2,3)11(14)8-9-4-6-10(13)7-5-9/h4-7,11H,8,14H2,1-3H3/t11-/m0/s1
InChIKeyMREXEPNPECNQQQ-NSHDSACASA-N
XLogP3.26
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.74
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine?
The IUPAC name of (2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine (CID 93422776) is (2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine.
What is the SMILES notation for (2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine?
The canonical SMILES for (2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine is CC(C)(C)[C@@H](N)Cc1ccc(Cl)cc1.
What is the InChIKey of (2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine?
The InChIKey is MREXEPNPECNQQQ-NSHDSACASA-N. The full InChI is InChI=1S/C12H18ClN/c1-12(2,3)11(14)8-9-4-6-10(13)7-5-9/h4-7,11H,8,14H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine?
(2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine has a molecular weight of 211.74 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-(4-chlorophenyl)-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 93422776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).