3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline

C17H21ClN2O — CID 81144884

IUPAC3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CN(C)C(C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H21ClN2O/c1-12(14-4-6-15(18)7-5-14)20(2)11-13-8-16(19)10-17(9-13)21-3/h4-10,12H,11,19H2,1-3H3
InChIKeyJQWDHQFBQKDOLC-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.12
Rot. Bonds5

About 3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline

3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline (PubChem CID 81144884) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline.

Molecular Properties

Compound Name3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline
PubChem CID81144884
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline
SMILESCOc1cc(N)cc(CN(C)C(C)c2ccc(Cl)cc2)c1
InChIInChI=1S/C17H21ClN2O/c1-12(14-4-6-15(18)7-5-14)20(2)11-13-8-16(19)10-17(9-13)21-3/h4-10,12H,11,19H2,1-3H3
InChIKeyJQWDHQFBQKDOLC-UHFFFAOYSA-N
XLogP4.12
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.82
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline 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

4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline
CID 107208402
3-methoxy-5-[[methyl(pentan-3-yl)amino]methyl]aniline
CID 81149781
N-[[4-(aminomethyl)phenyl]methyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 62978179
4-[(3-amino-5-methoxyphenyl)methyl-methylamino]butan-2-ol
CID 113499528
(1S)-1-(4-chlorophenyl)-N-methyl-N-(pyridin-4-ylmethyl)ethanamine
CID 138056238
2-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]pyridin-4-amine
CID 79251688
4-[(1R)-1-[(4-chlorophenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 35886708
1-(4-chlorophenyl)-N-[(4-methoxyphenyl)methyl]-N-methylethane-1,2-diamine
CID 61420601
N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 102662933
4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 46615125
1-[(3-amino-5-methoxyphenyl)methyl-methylamino]-2-methylpropan-2-ol
CID 81149954
N'-[1-(4-chlorophenyl)ethyl]-2-methoxy-N'-methylpropane-1,3-diamine
CID 114145294

Frequently Asked Questions

What is the IUPAC name of 3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline?
The IUPAC name of 3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline (CID 81144884) is 3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline.
What is the SMILES notation for 3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline?
The canonical SMILES for 3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline is COc1cc(N)cc(CN(C)C(C)c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline?
The InChIKey is JQWDHQFBQKDOLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-12(14-4-6-15(18)7-5-14)20(2)11-13-8-16(19)10-17(9-13)21-3/h4-10,12H,11,19H2,1-3H3.
What are the key properties of 3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline?
3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline has a molecular weight of 304.82 g/mol, XLogP of 4.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline is sourced from PubChem (CID 81144884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).