3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline

C16H28N2 — CID 114200282

IUPAC3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline
SMILESCC(C)CC(C)CN(C)C(C)c1cccc(N)c1
InChIInChI=1S/C16H28N2/c1-12(2)9-13(3)11-18(5)14(4)15-7-6-8-16(17)10-15/h6-8,10,12-14H,9,11,17H2,1-5H3
InChIKeyVYNSXUBLWZVPQW-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.94
Rot. Bonds6

About 3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline

3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline (PubChem CID 114200282) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline.

Molecular Properties

Compound Name3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline
PubChem CID114200282
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline
SMILESCC(C)CC(C)CN(C)C(C)c1cccc(N)c1
InChIInChI=1S/C16H28N2/c1-12(2)9-13(3)11-18(5)14(4)15-7-6-8-16(17)10-15/h6-8,10,12-14H,9,11,17H2,1-5H3
InChIKeyVYNSXUBLWZVPQW-UHFFFAOYSA-N
XLogP3.94
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]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

3-[1-[methyl(2-methylbutyl)amino]ethyl]aniline
CID 61262568
3-(4-methylpentan-2-yl)aniline
CID 15215881
3-[1-[(2,6-difluorophenyl)methyl-methylamino]ethyl]aniline
CID 114930497
3-[1-[ethyl(2-methylbutyl)amino]ethyl]aniline
CID 79476910
3-[1-[cyclopentylmethyl(methyl)amino]ethyl]aniline
CID 63632090
N-[1-(3-aminophenyl)ethyl]-N,3-dimethylbutane-1-sulfonamide
CID 63857119
3-[1-[(3-chloro-2-fluorophenyl)methyl-methylamino]ethyl]aniline
CID 102856240
3-[1-[methyl-[(2-methylfuran-3-yl)methyl]amino]ethyl]aniline
CID 61426613
3-[1-[(2-chloro-3-fluorophenyl)methyl-methylamino]ethyl]aniline
CID 115983058
3-[1-[methyl(1,3-thiazol-5-ylmethyl)amino]ethyl]aniline
CID 112640978
1-(3-aminophenyl)-2-[methyl(2-methylbutyl)amino]ethanol
CID 62265077
4-[[1-(3-aminophenyl)ethyl-methylamino]methyl]oxan-4-ol
CID 114948472

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline?
The IUPAC name of 3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline (CID 114200282) is 3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline.
What is the SMILES notation for 3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline?
The canonical SMILES for 3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline is CC(C)CC(C)CN(C)C(C)c1cccc(N)c1.
What is the InChIKey of 3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline?
The InChIKey is VYNSXUBLWZVPQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-12(2)9-13(3)11-18(5)14(4)15-7-6-8-16(17)10-15/h6-8,10,12-14H,9,11,17H2,1-5H3.
What are the key properties of 3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline?
3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline has a molecular weight of 248.41 g/mol, XLogP of 3.94, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2,4-dimethylpentyl(methyl)amino]ethyl]aniline is sourced from PubChem (CID 114200282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).