4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline

C16H28N2 — CID 104501462

IUPAC4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline
SMILESCCC(CC)N(C)CCC(C)c1ccc(N)cc1
InChIInChI=1S/C16H28N2/c1-5-16(6-2)18(4)12-11-13(3)14-7-9-15(17)10-8-14/h7-10,13,16H,5-6,11-12,17H2,1-4H3
InChIKeyLHXYBEZHFBWLCT-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.88
Rot. Bonds7

About 4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline

4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline (PubChem CID 104501462) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline.

Molecular Properties

Compound Name4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline
PubChem CID104501462
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline
SMILESCCC(CC)N(C)CCC(C)c1ccc(N)cc1
InChIInChI=1S/C16H28N2/c1-5-16(6-2)18(4)12-11-13(3)14-7-9-15(17)10-8-14/h7-10,13,16H,5-6,11-12,17H2,1-4H3
InChIKeyLHXYBEZHFBWLCT-UHFFFAOYSA-N
XLogP3.88
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]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

4-[4-[methyl(4-methylpentan-2-yl)amino]butan-2-yl]aniline
CID 104501576
4-[4-(diethylamino)butan-2-yl]aniline
CID 104501389
1-(4-aminophenyl)-2-[methyl(pentan-3-yl)amino]ethanol
CID 62265577
4-[4-[butyl(ethyl)amino]butan-2-yl]aniline
CID 113419964
4-[4-[methyl(2-methylprop-2-enyl)amino]butan-2-yl]aniline
CID 113498668
4-[4-[benzyl(methyl)amino]butan-2-yl]aniline
CID 104501397
4-[4-[cyclohexyl(methyl)amino]butan-2-yl]aniline
CID 104501405
N-[3-(4-aminophenyl)butyl]-N-ethyl-4-methylaniline
CID 104501623
4-[1-(dimethylamino)propan-2-yl]aniline
CID 115015271
4-docosan-2-ylaniline
CID 22757336
4-[4-[2-ethoxyethyl(ethyl)amino]butan-2-yl]aniline
CID 104501682
4-[4-[propan-2-yl(prop-2-enyl)amino]butan-2-yl]aniline
CID 104501778

Frequently Asked Questions

What is the IUPAC name of 4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline?
The IUPAC name of 4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline (CID 104501462) is 4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline.
What is the SMILES notation for 4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline?
The canonical SMILES for 4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline is CCC(CC)N(C)CCC(C)c1ccc(N)cc1.
What is the InChIKey of 4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline?
The InChIKey is LHXYBEZHFBWLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-5-16(6-2)18(4)12-11-13(3)14-7-9-15(17)10-8-14/h7-10,13,16H,5-6,11-12,17H2,1-4H3.
What are the key properties of 4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline?
4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline has a molecular weight of 248.41 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[methyl(pentan-3-yl)amino]butan-2-yl]aniline is sourced from PubChem (CID 104501462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).