(2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine

C15H25N — CID 59084994

IUPAC(2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine
SMILESCc1ccc(CNC[C@@H](C)C(C)C)cc1C
InChIInChI=1S/C15H25N/c1-11(2)14(5)9-16-10-15-7-6-12(3)13(4)8-15/h6-8,11,14,16H,9-10H2,1-5H3/t14-/m1/s1
InChIKeyBBKHOILMTYQCFW-CQSZACIVSA-N
MW219.37 g/mol
LogP3.69
Rot. Bonds5

About (2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine

(2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine (PubChem CID 59084994) has the molecular formula C15H25N and a molecular weight of 219.37 g/mol. Its IUPAC name is (2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine.

Molecular Properties

Compound Name(2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine
PubChem CID59084994
Molecular FormulaC15H25N
Molecular Weight219.37 g/mol
Exact Mass219.20
IUPAC Name(2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine
SMILESCc1ccc(CNC[C@@H](C)C(C)C)cc1C
InChIInChI=1S/C15H25N/c1-11(2)14(5)9-16-10-15-7-6-12(3)13(4)8-15/h6-8,11,14,16H,9-10H2,1-5H3/t14-/m1/s1
InChIKeyBBKHOILMTYQCFW-CQSZACIVSA-N
XLogP3.69
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.37
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

(2S)-N-[(4-methoxy-3-methylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 59084850
1-[(3,4-dimethylphenyl)methylamino]propan-2-ol
CID 43220826
(2R)-N-[(3,4-dimethylphenyl)methyl]-3-methylbutan-2-amine
CID 93026402
N-[(3,4-dimethylphenyl)methyl]-2-piperidin-1-ylpropan-1-amine
CID 54899736
N-[(4-bromo-3-fluorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 81436285
4-[(2,3-dimethylbutylamino)methyl]-2-fluorophenol
CID 107685805
2-[[(3,4-dimethylphenyl)methylamino]methyl]butan-1-ol
CID 115250742
N-[(3-chlorophenyl)methyl]-2,3-dimethylbutan-1-amine
CID 64570853
N-[(3-fluoro-4-methylphenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102904534
N-[(2,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine
CID 21355535
N-[(4-bromo-3-methylphenyl)methyl]-2-methylpropan-1-amine
CID 66472971
4-[(2,3-dimethylbutylamino)methyl]-2-ethoxyphenol
CID 64570279

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine?
The IUPAC name of (2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine (CID 59084994) is (2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine.
What is the SMILES notation for (2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine?
The canonical SMILES for (2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine is Cc1ccc(CNC[C@@H](C)C(C)C)cc1C.
What is the InChIKey of (2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine?
The InChIKey is BBKHOILMTYQCFW-CQSZACIVSA-N. The full InChI is InChI=1S/C15H25N/c1-11(2)14(5)9-16-10-15-7-6-12(3)13(4)8-15/h6-8,11,14,16H,9-10H2,1-5H3/t14-/m1/s1.
What are the key properties of (2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine?
(2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine has a molecular weight of 219.37 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(3,4-dimethylphenyl)methyl]-2,3-dimethylbutan-1-amine is sourced from PubChem (CID 59084994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).