(2S)-4-(3,4-dimethylphenyl)butan-2-amine

C12H19N — CID 42077524

IUPAC(2S)-4-(3,4-dimethylphenyl)butan-2-amine
SMILESCc1ccc(CC[C@H](C)N)cc1C
InChIInChI=1S/C12H19N/c1-9-4-6-12(8-10(9)2)7-5-11(3)13/h4,6,8,11H,5,7,13H2,1-3H3/t11-/m0/s1
InChIKeyXVUOZHIHDIGBCL-NSHDSACASA-N
MW177.29 g/mol
LogP2.58
Rot. Bonds3

About (2S)-4-(3,4-dimethylphenyl)butan-2-amine

(2S)-4-(3,4-dimethylphenyl)butan-2-amine (PubChem CID 42077524) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (2S)-4-(3,4-dimethylphenyl)butan-2-amine.

Molecular Properties

Compound Name(2S)-4-(3,4-dimethylphenyl)butan-2-amine
PubChem CID42077524
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(2S)-4-(3,4-dimethylphenyl)butan-2-amine
SMILESCc1ccc(CC[C@H](C)N)cc1C
InChIInChI=1S/C12H19N/c1-9-4-6-12(8-10(9)2)7-5-11(3)13/h4,6,8,11H,5,7,13H2,1-3H3/t11-/m0/s1
InChIKeyXVUOZHIHDIGBCL-NSHDSACASA-N
XLogP2.58
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.29
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

4-(4-chloro-3-methylphenyl)butan-2-amine
CID 130054284
4-(3-chloro-4-methylpentyl)-1,2-dimethylbenzene
CID 63461673
(2R)-4-(6-methylnaphthalen-2-yl)butan-2-amine
CID 163572884
4-[4-(3,4-dimethylphenyl)butan-2-yl]-1,2-dimethylbenzene;ethene
CID 144549568
1-(3,4-dimethylphenyl)heptan-4-amine
CID 64503666
methyl 2-amino-4-(3,4-dimethylphenyl)butanoate
CID 116851437
4-(3,4-difluorophenyl)butan-2-amine;hydrochloride
CID 50988115
4-(3,4-dimethylphenyl)butane-1,2-diol
CID 83927957
4-(3-bromopentyl)-1,2-dimethylbenzene
CID 63472190
(2R)-4-naphthalen-2-ylbutan-2-amine
CID 131577314
5-(4-chloro-3-methylphenyl)pentan-2-amine
CID 83937390
3-amino-N-[2-(3,4-dimethylphenyl)ethyl]butanamide
CID 115154307

Frequently Asked Questions

What is the IUPAC name of (2S)-4-(3,4-dimethylphenyl)butan-2-amine?
The IUPAC name of (2S)-4-(3,4-dimethylphenyl)butan-2-amine (CID 42077524) is (2S)-4-(3,4-dimethylphenyl)butan-2-amine.
What is the SMILES notation for (2S)-4-(3,4-dimethylphenyl)butan-2-amine?
The canonical SMILES for (2S)-4-(3,4-dimethylphenyl)butan-2-amine is Cc1ccc(CC[C@H](C)N)cc1C.
What is the InChIKey of (2S)-4-(3,4-dimethylphenyl)butan-2-amine?
The InChIKey is XVUOZHIHDIGBCL-NSHDSACASA-N. The full InChI is InChI=1S/C12H19N/c1-9-4-6-12(8-10(9)2)7-5-11(3)13/h4,6,8,11H,5,7,13H2,1-3H3/t11-/m0/s1.
What are the key properties of (2S)-4-(3,4-dimethylphenyl)butan-2-amine?
(2S)-4-(3,4-dimethylphenyl)butan-2-amine has a molecular weight of 177.29 g/mol, XLogP of 2.58, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-(3,4-dimethylphenyl)butan-2-amine is sourced from PubChem (CID 42077524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).