4-(3-aminobutyl)-3-methylaniline

C11H18N2 — CID 130001530

IUPAC4-(3-aminobutyl)-3-methylaniline
SMILESCc1cc(N)ccc1CCC(C)N
InChIInChI=1S/C11H18N2/c1-8-7-11(13)6-5-10(8)4-3-9(2)12/h5-7,9H,3-4,12-13H2,1-2H3
InChIKeyQWCLCXOQCJYLFV-UHFFFAOYSA-N
MW178.28 g/mol
LogP1.86
Rot. Bonds3

About 4-(3-aminobutyl)-3-methylaniline

4-(3-aminobutyl)-3-methylaniline (PubChem CID 130001530) has the molecular formula C11H18N2 and a molecular weight of 178.28 g/mol. Its IUPAC name is 4-(3-aminobutyl)-3-methylaniline.

Molecular Properties

Compound Name4-(3-aminobutyl)-3-methylaniline
PubChem CID130001530
Molecular FormulaC11H18N2
Molecular Weight178.28 g/mol
Exact Mass178.15
IUPAC Name4-(3-aminobutyl)-3-methylaniline
SMILESCc1cc(N)ccc1CCC(C)N
InChIInChI=1S/C11H18N2/c1-8-7-11(13)6-5-10(8)4-3-9(2)12/h5-7,9H,3-4,12-13H2,1-2H3
InChIKeyQWCLCXOQCJYLFV-UHFFFAOYSA-N
XLogP1.86
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 ≤ 51.86
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

(2R)-4-(2,4-dimethylphenyl)butan-2-amine
CID 95375920
4-amino-2-(3-aminobutyl)phenol
CID 84657538
3-methyl-4-(2-methylpropyl)aniline
CID 63889098
4-(2,3-difluoro-4-methylphenyl)butan-2-amine
CID 107514336
3-methyl-4-octylaniline
CID 139523093
3-methyl-4-(propan-2-yloxymethyl)aniline
CID 117219815
5-(4-fluoro-2-methylphenyl)pentan-2-amine
CID 114349377
(4-amino-2-methylphenyl)methanethiol
CID 117219903
(2R)-4-(5-bromo-2-methylphenyl)butan-2-amine
CID 131320571
3-[(3S)-3-aminobutyl]-4-methylphenol
CID 130741104
3-(3-aminobutyl)-4-methylphenol
CID 130001431
3-methyl-4-(methylaminomethyl)aniline
CID 45078678

Frequently Asked Questions

What is the IUPAC name of 4-(3-aminobutyl)-3-methylaniline?
The IUPAC name of 4-(3-aminobutyl)-3-methylaniline (CID 130001530) is 4-(3-aminobutyl)-3-methylaniline.
What is the SMILES notation for 4-(3-aminobutyl)-3-methylaniline?
The canonical SMILES for 4-(3-aminobutyl)-3-methylaniline is Cc1cc(N)ccc1CCC(C)N.
What is the InChIKey of 4-(3-aminobutyl)-3-methylaniline?
The InChIKey is QWCLCXOQCJYLFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N2/c1-8-7-11(13)6-5-10(8)4-3-9(2)12/h5-7,9H,3-4,12-13H2,1-2H3.
What are the key properties of 4-(3-aminobutyl)-3-methylaniline?
4-(3-aminobutyl)-3-methylaniline has a molecular weight of 178.28 g/mol, XLogP of 1.86, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-aminobutyl)-3-methylaniline is sourced from PubChem (CID 130001530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).