2-[(3-methylbutylamino)methyl]aniline

C12H20N2 — CID 65439123

IUPAC2-[(3-methylbutylamino)methyl]aniline
SMILESCC(C)CCNCc1ccccc1N
InChIInChI=1S/C12H20N2/c1-10(2)7-8-14-9-11-5-3-4-6-12(11)13/h3-6,10,14H,7-9,13H2,1-2H3
InChIKeyQVIFYGLRJWIZHG-UHFFFAOYSA-N
MW192.31 g/mol
LogP2.40
Rot. Bonds5

About 2-[(3-methylbutylamino)methyl]aniline

2-[(3-methylbutylamino)methyl]aniline (PubChem CID 65439123) has the molecular formula C12H20N2 and a molecular weight of 192.31 g/mol. Its IUPAC name is 2-[(3-methylbutylamino)methyl]aniline.

Molecular Properties

Compound Name2-[(3-methylbutylamino)methyl]aniline
PubChem CID65439123
Molecular FormulaC12H20N2
Molecular Weight192.31 g/mol
Exact Mass192.16
IUPAC Name2-[(3-methylbutylamino)methyl]aniline
SMILESCC(C)CCNCc1ccccc1N
InChIInChI=1S/C12H20N2/c1-10(2)7-8-14-9-11-5-3-4-6-12(11)13/h3-6,10,14H,7-9,13H2,1-2H3
InChIKeyQVIFYGLRJWIZHG-UHFFFAOYSA-N
XLogP2.40
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.31
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[(3-methylbutylamino)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(2-aminophenyl)methyl]-N'-propan-2-ylethane-1,2-diamine
CID 106703486
N-[2-[(2-aminophenyl)methylamino]ethyl]-2-methylpropanamide
CID 66387835
2-[(2,3-dimethylbutylamino)methyl]aniline
CID 64596728
ethane;2-(3-methylbutyl)aniline
CID 143042088
3-[(2-aminophenyl)methylamino]-2-methylpropan-1-ol
CID 66419250
N-[(2-aminophenyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 66385429
2-[(4-methylpentylamino)methyl]phenol
CID 61044240
1-[(2-aminophenyl)methylamino]-2,4-dimethylpentan-2-ol
CID 66417504
N-[(2,3-dichlorophenyl)methyl]-3-methylbutan-1-amine;hydrochloride
CID 17206866
2-[[(2-methyl-3-methylsulfanylpropyl)amino]methyl]aniline
CID 66418078
2-bromo-6-[(3-methylbutylamino)methyl]phenol
CID 61390268
2-methoxy-N-[[2-(4-methylpentoxy)phenyl]methyl]ethanamine
CID 83156925

Frequently Asked Questions

What is the IUPAC name of 2-[(3-methylbutylamino)methyl]aniline?
The IUPAC name of 2-[(3-methylbutylamino)methyl]aniline (CID 65439123) is 2-[(3-methylbutylamino)methyl]aniline.
What is the SMILES notation for 2-[(3-methylbutylamino)methyl]aniline?
The canonical SMILES for 2-[(3-methylbutylamino)methyl]aniline is CC(C)CCNCc1ccccc1N.
What is the InChIKey of 2-[(3-methylbutylamino)methyl]aniline?
The InChIKey is QVIFYGLRJWIZHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N2/c1-10(2)7-8-14-9-11-5-3-4-6-12(11)13/h3-6,10,14H,7-9,13H2,1-2H3.
What are the key properties of 2-[(3-methylbutylamino)methyl]aniline?
2-[(3-methylbutylamino)methyl]aniline has a molecular weight of 192.31 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-methylbutylamino)methyl]aniline is sourced from PubChem (CID 65439123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).