2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline

C17H21ClN2 — CID 43460476

IUPAC2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1cccc(Cl)c1)Cc1ccccc1N
InChIInChI=1S/C17H21ClN2/c1-13(2)20(11-14-6-5-8-16(18)10-14)12-15-7-3-4-9-17(15)19/h3-10,13H,11-12,19H2,1-2H3
InChIKeyPMVOCTXQLGNOAC-UHFFFAOYSA-N
MW288.82 g/mol
LogP4.33
Rot. Bonds5

About 2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline

2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline (PubChem CID 43460476) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline.

Molecular Properties

Compound Name2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline
PubChem CID43460476
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline
SMILESCC(C)N(Cc1cccc(Cl)c1)Cc1ccccc1N
InChIInChI=1S/C17H21ClN2/c1-13(2)20(11-14-6-5-8-16(18)10-14)12-15-7-3-4-9-17(15)19/h3-10,13H,11-12,19H2,1-2H3
InChIKeyPMVOCTXQLGNOAC-UHFFFAOYSA-N
XLogP4.33
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-[[(3-chlorophenyl)methyl-propan-2-ylamino]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-[[(2-aminophenyl)methyl-propan-2-ylamino]methyl]benzonitrile
CID 43460439
3-[[(2,5-dichlorophenyl)methyl-propan-2-ylamino]methyl]aniline
CID 65317778
2-[[propan-2-yl(thiophen-3-ylmethyl)amino]methyl]aniline
CID 43646264
2-[[(5-chlorothiophen-2-yl)methyl-propan-2-ylamino]methyl]aniline
CID 43460472
2-(2-aminophenyl)-N-[(3-chlorophenyl)methyl]-N-methylacetamide
CID 61117260
2-[[propan-2-yl(thiophen-2-ylmethyl)amino]methyl]aniline
CID 43384073
2-[(3-chlorophenyl)methyl-propan-2-ylamino]acetonitrile
CID 51086725
N-[(3-chlorophenyl)methyl]-N-propan-2-ylbutan-1-amine
CID 90144753
2-[(2-aminophenyl)methyl-[(3-chlorophenyl)methyl]amino]acetamide
CID 43461381
3-bromo-N-[(3-chlorophenyl)methyl]-N-propan-2-ylpropan-1-amine
CID 80680513
3-[(3-chlorophenyl)methyl-propan-2-ylamino]-2-methylpropanoic acid
CID 82327708
3-[[(2-chloro-4-methylphenyl)methyl-propan-2-ylamino]methyl]aniline
CID 106864207

Frequently Asked Questions

What is the IUPAC name of 2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The IUPAC name of 2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline (CID 43460476) is 2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline.
What is the SMILES notation for 2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The canonical SMILES for 2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline is CC(C)N(Cc1cccc(Cl)c1)Cc1ccccc1N.
What is the InChIKey of 2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline?
The InChIKey is PMVOCTXQLGNOAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-13(2)20(11-14-6-5-8-16(18)10-14)12-15-7-3-4-9-17(15)19/h3-10,13H,11-12,19H2,1-2H3.
What are the key properties of 2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline?
2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline has a molecular weight of 288.82 g/mol, XLogP of 4.33, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3-chlorophenyl)methyl-propan-2-ylamino]methyl]aniline is sourced from PubChem (CID 43460476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).