2-[(1S)-1-aminobutyl]-6-methylaniline

C11H18N2 — CID 131064823

IUPAC2-[(1S)-1-aminobutyl]-6-methylaniline
SMILESCCC[C@H](N)c1cccc(C)c1N
InChIInChI=1S/C11H18N2/c1-3-5-10(12)9-7-4-6-8(2)11(9)13/h4,6-7,10H,3,5,12-13H2,1-2H3/t10-/m0/s1
InChIKeyXSUFVCILMXCUQS-JTQLQIEISA-N
MW178.28 g/mol
LogP2.38
Rot. Bonds3

About 2-[(1S)-1-aminobutyl]-6-methylaniline

2-[(1S)-1-aminobutyl]-6-methylaniline (PubChem CID 131064823) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 2-[(1S)-1-aminobutyl]-6-methylaniline.

Molecular Properties

Compound Name2-[(1S)-1-aminobutyl]-6-methylaniline
PubChem CID131064823
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name2-[(1S)-1-aminobutyl]-6-methylaniline
SMILESCCC[C@H](N)c1cccc(C)c1N
InChIInChI=1S/C11H18N2/c1-3-5-10(12)9-7-4-6-8(2)11(9)13/h4,6-7,10H,3,5,12-13H2,1-2H3/t10-/m0/s1
InChIKeyXSUFVCILMXCUQS-JTQLQIEISA-N
XLogP2.38
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.28
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

1-(2,6-dimethylphenyl)butan-1-amine
CID 55283008
(3S)-3-amino-3-(2-amino-3-methylphenyl)propanoic acid
CID 131076446
(1R)-1-(2,3-dimethylphenyl)hexan-1-amine
CID 171202560
2-methyl-6-propan-2-ylaniline
CID 162117439
(1R)-1-(2-propan-2-ylphenyl)butan-1-amine
CID 55278414
2-methyl-1-(2-methylphenyl)pentan-1-amine
CID 115794811
2-methyl-6-propan-2-ylaniline;hydrofluoride
CID 174802119
(1R)-1-(2,3-dimethylphenyl)propane-1,3-diamine
CID 130869283
(1S)-1-(2-chlorophenyl)butan-1-amine
CID 55278025
1-(2-iodo-3-methylphenyl)octan-1-amine
CID 114030076
3-[(1R)-1-aminobutyl]-2-methylbenzonitrile
CID 130606694
1-(2,3-dimethylphenyl)dodecan-1-amine;hydrate
CID 173447782

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-aminobutyl]-6-methylaniline?
The IUPAC name of 2-[(1S)-1-aminobutyl]-6-methylaniline (CID 131064823) is 2-[(1S)-1-aminobutyl]-6-methylaniline.
What is the SMILES notation for 2-[(1S)-1-aminobutyl]-6-methylaniline?
The canonical SMILES for 2-[(1S)-1-aminobutyl]-6-methylaniline is CCC[C@H](N)c1cccc(C)c1N.
What is the InChIKey of 2-[(1S)-1-aminobutyl]-6-methylaniline?
The InChIKey is XSUFVCILMXCUQS-JTQLQIEISA-N. The full InChI is InChI=1S/C11H18N2/c1-3-5-10(12)9-7-4-6-8(2)11(9)13/h4,6-7,10H,3,5,12-13H2,1-2H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-aminobutyl]-6-methylaniline?
2-[(1S)-1-aminobutyl]-6-methylaniline has a molecular weight of 178.28 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-aminobutyl]-6-methylaniline is sourced from PubChem (CID 131064823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).