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

C17H21ClN2O — CID 107208402

IUPAC4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1CN(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O/c1-12(13-4-7-15(18)8-5-13)20(2)11-14-6-9-16(19)10-17(14)21-3/h4-10,12H,11,19H2,1-3H3
InChIKeyLFOPGGCKQDWRPQ-UHFFFAOYSA-N
MW304.82 g/mol
LogP4.12
Rot. Bonds5

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

4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline (PubChem CID 107208402) has the molecular formula C17H21ClN2O and a molecular weight of 304.82 g/mol. Its IUPAC name is 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline
PubChem CID107208402
Molecular FormulaC17H21ClN2O
Molecular Weight304.82 g/mol
Exact Mass304.13
IUPAC Name4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline
SMILESCOc1cc(N)ccc1CN(C)C(C)c1ccc(Cl)cc1
InChIInChI=1S/C17H21ClN2O/c1-12(13-4-7-15(18)8-5-13)20(2)11-14-6-9-16(19)10-17(14)21-3/h4-10,12H,11,19H2,1-3H3
InChIKeyLFOPGGCKQDWRPQ-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 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-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

3-methoxy-4-[[methyl(1-thiophen-2-ylethyl)amino]methyl]aniline
CID 107208320
3-methoxy-4-[[methyl(pentan-3-yl)amino]methyl]aniline
CID 107208237
3-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-5-methoxyaniline
CID 81144884
4-[1-[(5-chloro-2-methoxyphenyl)methyl-methylamino]ethyl]benzenesulfonamide
CID 46615125
2-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]pyridin-4-amine
CID 79251688
N-[[4-(aminomethyl)-2-chlorophenyl]methyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 102662933
N-[(2-bromo-4-fluorophenyl)methyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 63458512
3-N-[(5-chloro-2-methoxyphenyl)methyl]-3-N-methylbutane-1,3-diamine
CID 63225677
4-amino-2-[[1-(3-chlorophenyl)ethyl-methylamino]methyl]phenol
CID 62979115
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methylpropan-2-amine
CID 78821316
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 46615049
N-[[4-(aminomethyl)phenyl]methyl]-1-(4-chlorophenyl)-N-methylethanamine
CID 62978179

Frequently Asked Questions

What is the IUPAC name of 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline?
The IUPAC name of 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline (CID 107208402) is 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline.
What is the SMILES notation for 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline?
The canonical SMILES for 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline is COc1cc(N)ccc1CN(C)C(C)c1ccc(Cl)cc1.
What is the InChIKey of 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline?
The InChIKey is LFOPGGCKQDWRPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN2O/c1-12(13-4-7-15(18)8-5-13)20(2)11-14-6-9-16(19)10-17(14)21-3/h4-10,12H,11,19H2,1-3H3.
What are the key properties of 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline?
4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-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 4-[[1-(4-chlorophenyl)ethyl-methylamino]methyl]-3-methoxyaniline is sourced from PubChem (CID 107208402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).