3-[[2-methylpentyl(propyl)amino]methyl]aniline

C16H28N2 — CID 62265016

IUPAC3-[[2-methylpentyl(propyl)amino]methyl]aniline
SMILESCCCC(C)CN(CCC)Cc1cccc(N)c1
InChIInChI=1S/C16H28N2/c1-4-7-14(3)12-18(10-5-2)13-15-8-6-9-16(17)11-15/h6,8-9,11,14H,4-5,7,10,12-13,17H2,1-3H3
InChIKeyXPDYKHJCHAKIAH-UHFFFAOYSA-N
MW248.41 g/mol
LogP3.92
Rot. Bonds8

About 3-[[2-methylpentyl(propyl)amino]methyl]aniline

3-[[2-methylpentyl(propyl)amino]methyl]aniline (PubChem CID 62265016) has the molecular formula C16H28N2 and a molecular weight of 248.41 g/mol. Its IUPAC name is 3-[[2-methylpentyl(propyl)amino]methyl]aniline.

Molecular Properties

Compound Name3-[[2-methylpentyl(propyl)amino]methyl]aniline
PubChem CID62265016
Molecular FormulaC16H28N2
Molecular Weight248.41 g/mol
Exact Mass248.23
IUPAC Name3-[[2-methylpentyl(propyl)amino]methyl]aniline
SMILESCCCC(C)CN(CCC)Cc1cccc(N)c1
InChIInChI=1S/C16H28N2/c1-4-7-14(3)12-18(10-5-2)13-15-8-6-9-16(17)11-15/h6,8-9,11,14H,4-5,7,10,12-13,17H2,1-3H3
InChIKeyXPDYKHJCHAKIAH-UHFFFAOYSA-N
XLogP3.92
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.41
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 3-[[2-methylpentyl(propyl)amino]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

3-[(3-aminophenyl)methyl-propylamino]propane-1,2-diol
CID 82850437
3-[[ethyl(4-methylpentyl)amino]methyl]aniline
CID 83157449
3-[[ethyl(2-methylpropyl)amino]methyl]aniline
CID 43273295
3-[[(4-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459720
2-[(3-aminophenyl)methyl-propylamino]-N-methylacetamide
CID 43459714
1-[(3-methylphenyl)methyl-propylamino]pentan-2-ol
CID 46007418
2-[[(3-aminophenyl)methyl-propylamino]methyl]benzonitrile
CID 43459753
3-[[(1-methylpyrazol-4-yl)methyl-propylamino]methyl]aniline
CID 55041381
3-[[(2,4-dichlorophenyl)methyl-propylamino]methyl]aniline
CID 43459758
2-[(3-aminophenyl)methyl-propylamino]-N-tert-butylacetamide
CID 43459726
3-[[bis(2-ethoxyethyl)amino]methyl]aniline
CID 82965943
3-[[(4-bromo-2-fluorophenyl)methyl-propylamino]methyl]aniline
CID 43459778

Frequently Asked Questions

What is the IUPAC name of 3-[[2-methylpentyl(propyl)amino]methyl]aniline?
The IUPAC name of 3-[[2-methylpentyl(propyl)amino]methyl]aniline (CID 62265016) is 3-[[2-methylpentyl(propyl)amino]methyl]aniline.
What is the SMILES notation for 3-[[2-methylpentyl(propyl)amino]methyl]aniline?
The canonical SMILES for 3-[[2-methylpentyl(propyl)amino]methyl]aniline is CCCC(C)CN(CCC)Cc1cccc(N)c1.
What is the InChIKey of 3-[[2-methylpentyl(propyl)amino]methyl]aniline?
The InChIKey is XPDYKHJCHAKIAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2/c1-4-7-14(3)12-18(10-5-2)13-15-8-6-9-16(17)11-15/h6,8-9,11,14H,4-5,7,10,12-13,17H2,1-3H3.
What are the key properties of 3-[[2-methylpentyl(propyl)amino]methyl]aniline?
3-[[2-methylpentyl(propyl)amino]methyl]aniline has a molecular weight of 248.41 g/mol, XLogP of 3.92, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-methylpentyl(propyl)amino]methyl]aniline is sourced from PubChem (CID 62265016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).