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

C17H21ClN2 — CID 79582235

IUPAC4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline
SMILESCN(CCCc1ccccc1)Cc1cc(Cl)ccc1N
InChIInChI=1S/C17H21ClN2/c1-20(11-5-8-14-6-3-2-4-7-14)13-15-12-16(18)9-10-17(15)19/h2-4,6-7,9-10,12H,5,8,11,13,19H2,1H3
InChIKeyJAWQKWZPLFINCK-UHFFFAOYSA-N
MW288.82 g/mol
LogP3.99
Rot. Bonds6

About 4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline

4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline (PubChem CID 79582235) has the molecular formula C17H21ClN2 and a molecular weight of 288.82 g/mol. Its IUPAC name is 4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline.

Molecular Properties

Compound Name4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline
PubChem CID79582235
Molecular FormulaC17H21ClN2
Molecular Weight288.82 g/mol
Exact Mass288.14
IUPAC Name4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline
SMILESCN(CCCc1ccccc1)Cc1cc(Cl)ccc1N
InChIInChI=1S/C17H21ClN2/c1-20(11-5-8-14-6-3-2-4-7-14)13-15-12-16(18)9-10-17(15)19/h2-4,6-7,9-10,12H,5,8,11,13,19H2,1H3
InChIKeyJAWQKWZPLFINCK-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'}

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Related Compounds

4-chloro-2-N-methyl-2-N-(3-phenylpropyl)benzene-1,2-diamine
CID 115468658
2-chloro-5-[[methyl(3-phenylpropyl)amino]methyl]aniline
CID 43587699
2-[[methyl(2-phenylethyl)amino]methyl]aniline
CID 23507547
2-[[(2,5-dichlorophenyl)methyl-methylamino]methyl]aniline
CID 65317637
2,4-dichloro-6-[[methyl(2-phenylethyl)amino]methyl]phenol
CID 82981087
2-chloro-5-[[methyl(2-phenylethyl)amino]methyl]aniline
CID 65485068
5-chloro-2-[[3-methoxypropyl(methyl)amino]methyl]aniline
CID 62984797
2-(aminomethyl)-4-chloro-N-methyl-N-(2-phenylethyl)aniline
CID 65485061
3-methoxy-5-[[methyl(3-phenylpropyl)amino]methyl]aniline
CID 81146091
N-(2-amino-5-chlorophenyl)-N-methyl-2-phenylethanesulfonamide
CID 107465899
2-[(benzylamino)methyl]-4-chloroaniline
CID 154201648
N-[(2,4-dichlorophenyl)methyl]-N-methyl-1-phenylmethanamine
CID 4542426

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline?
The IUPAC name of 4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline (CID 79582235) is 4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline.
What is the SMILES notation for 4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline?
The canonical SMILES for 4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline is CN(CCCc1ccccc1)Cc1cc(Cl)ccc1N.
What is the InChIKey of 4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline?
The InChIKey is JAWQKWZPLFINCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2/c1-20(11-5-8-14-6-3-2-4-7-14)13-15-12-16(18)9-10-17(15)19/h2-4,6-7,9-10,12H,5,8,11,13,19H2,1H3.
What are the key properties of 4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline?
4-chloro-2-[[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 4-chloro-2-[[methyl(3-phenylpropyl)amino]methyl]aniline is sourced from PubChem (CID 79582235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).