(2S)-1-(3,5-dimethylphenyl)butan-2-amine

C12H19N — CID 104932267

IUPAC(2S)-1-(3,5-dimethylphenyl)butan-2-amine
SMILESCC[C@H](N)Cc1cc(C)cc(C)c1
InChIInChI=1S/C12H19N/c1-4-12(13)8-11-6-9(2)5-10(3)7-11/h5-7,12H,4,8,13H2,1-3H3/t12-/m0/s1
InChIKeyLBMKWWSZDFMUPS-LBPRGKRZSA-N
MW177.29 g/mol
LogP2.58
Rot. Bonds3

About (2S)-1-(3,5-dimethylphenyl)butan-2-amine

(2S)-1-(3,5-dimethylphenyl)butan-2-amine (PubChem CID 104932267) has the molecular formula C12H19N and a molecular weight of 177.29 g/mol. Its IUPAC name is (2S)-1-(3,5-dimethylphenyl)butan-2-amine.

Molecular Properties

Compound Name(2S)-1-(3,5-dimethylphenyl)butan-2-amine
PubChem CID104932267
Molecular FormulaC12H19N
Molecular Weight177.29 g/mol
Exact Mass177.15
IUPAC Name(2S)-1-(3,5-dimethylphenyl)butan-2-amine
SMILESCC[C@H](N)Cc1cc(C)cc(C)c1
InChIInChI=1S/C12H19N/c1-4-12(13)8-11-6-9(2)5-10(3)7-11/h5-7,12H,4,8,13H2,1-3H3/t12-/m0/s1
InChIKeyLBMKWWSZDFMUPS-LBPRGKRZSA-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

1-(3,5-dimethylphenyl)pentan-3-amine
CID 61028889
1-(3,5-dimethylphenyl)undecan-2-amine
CID 63416207
1-(3,5-dimethylphenyl)-4-methylidenehexan-2-amine
CID 66036849
1-[1-(3,5-dimethylphenyl)butan-2-yl]-3,5-dimethylbenzene
CID 175315928
1-(2-chlorobutyl)-3,5-dimethylbenzene
CID 130480288
1,2-bis(3,5-dimethylphenyl)ethanamine
CID 55096005
1-(3,5-dimethylphenyl)-6,6-dimethylheptan-2-amine
CID 114209940
1-(3,5-dimethylphenyl)-2-methylpentan-3-ol
CID 63562396
1-[3,5-bis(trifluoromethyl)phenyl]butan-2-amine
CID 79020904
1-[6-(3,5-dimethylphenoxy)-3-pyridinyl]butan-2-amine
CID 80640337
1-(3,5-dimethylphenyl)-6,6,6-trifluorohexan-2-amine
CID 115516607
2-amino-3-(3-fluoro-5-methylphenyl)propan-1-ol
CID 131115629

Frequently Asked Questions

What is the IUPAC name of (2S)-1-(3,5-dimethylphenyl)butan-2-amine?
The IUPAC name of (2S)-1-(3,5-dimethylphenyl)butan-2-amine (CID 104932267) is (2S)-1-(3,5-dimethylphenyl)butan-2-amine.
What is the SMILES notation for (2S)-1-(3,5-dimethylphenyl)butan-2-amine?
The canonical SMILES for (2S)-1-(3,5-dimethylphenyl)butan-2-amine is CC[C@H](N)Cc1cc(C)cc(C)c1.
What is the InChIKey of (2S)-1-(3,5-dimethylphenyl)butan-2-amine?
The InChIKey is LBMKWWSZDFMUPS-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H19N/c1-4-12(13)8-11-6-9(2)5-10(3)7-11/h5-7,12H,4,8,13H2,1-3H3/t12-/m0/s1.
What are the key properties of (2S)-1-(3,5-dimethylphenyl)butan-2-amine?
(2S)-1-(3,5-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)-1-(3,5-dimethylphenyl)butan-2-amine is sourced from PubChem (CID 104932267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).