2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline

C17H21ClN2 — CID 43587699

IUPAC2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline
SMILESCN(CCCc1ccccc1)Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C17H21ClN2/c1-20(11-5-8-14-6-3-2-4-7-14)13-15-9-10-16(18)17(19)12-15/h2-4,6-7,9-10,12H,5,8,11,13,19H2,1H3
InChIKeyNNUDNMJWIAXHMI-UHFFFAOYSA-N
MW288.82 g/mol
LogP3.99
Rot. Bonds6

About 2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline

2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline (PubChem CID 43587699) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline.

Molecular Properties

Compound Name2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline
PubChem CID43587699
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline
SMILESCN(CCCc1ccccc1)Cc1ccc(Cl)c(N)c1
InChIInChI=1S/C17H21ClN2/c1-20(11-5-8-14-6-3-2-4-7-14)13-15-9-10-16(18)17(19)12-15/h2-4,6-7,9-10,12H,5,8,11,13,19H2,1H3
InChIKeyNNUDNMJWIAXHMI-UHFFFAOYSA-N
XLogP3.99
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.82
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 2-chloro-5-[[methyl(3-phenylpropyl)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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline?
The IUPAC name of 2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline (CID 43587699) is 2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline.
What is the SMILES notation for 2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline?
The canonical SMILES for 2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline is CN(CCCc1ccccc1)Cc1ccc(Cl)c(N)c1.
What is the InChIKey of 2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline?
The InChIKey is NNUDNMJWIAXHMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-20(11-5-8-14-6-3-2-4-7-14)13-15-9-10-16(18)17(19)12-15/h2-4,6-7,9-10,12H,5,8,11,13,19H2,1H3.
What are the key properties of 2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline?
2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline has a molecular weight of 288.82 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline is sourced from PubChem (CID 43587699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).