N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline

C16H18ClNO2 — CID 104853998

IUPACN-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline
SMILESCOc1ccc(NCc2ccc(Cl)cc2C)c(OC)c1
InChIInChI=1S/C16H18ClNO2/c1-11-8-13(17)5-4-12(11)10-18-15-7-6-14(19-2)9-16(15)20-3/h4-9,18H,10H2,1-3H3
InChIKeyMQPBAGAOSUXONH-UHFFFAOYSA-N
MW291.78 g/mol
LogP4.28
Rot. Bonds5

About N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline

N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline (PubChem CID 104853998) has the molecular formula C16H18ClNO2 and a molecular weight of 291.78 g/mol. Its IUPAC name is N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline.

Molecular Properties

Compound NameN-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline
PubChem CID104853998
Molecular FormulaC16H18ClNO2
Molecular Weight291.78 g/mol
Exact Mass291.10
IUPAC NameN-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline
SMILESCOc1ccc(NCc2ccc(Cl)cc2C)c(OC)c1
InChIInChI=1S/C16H18ClNO2/c1-11-8-13(17)5-4-12(11)10-18-15-7-6-14(19-2)9-16(15)20-3/h4-9,18H,10H2,1-3H3
InChIKeyMQPBAGAOSUXONH-UHFFFAOYSA-N
XLogP4.28
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.78
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

Analyze N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline 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

N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
4-chloro-N-[(2,4-dimethoxyphenyl)methyl]-2-fluoroaniline
CID 43716456
4-[(2,4-dimethoxyanilino)methyl]-3-methylbenzonitrile
CID 114479588
2-[(4-chloro-2-methylanilino)methyl]-4-methoxyphenol
CID 28622648
2-[(2,4-dimethoxyanilino)methyl]-5-methoxyphenol
CID 61268572
N-[(2,4-dichlorophenyl)methyl]-2-methoxy-4-methylaniline
CID 63451269
2,4-dichloro-6-[(2,4-dimethoxyanilino)methyl]phenol
CID 29274459
N-[(4-fluoro-3-methylphenyl)methyl]-2,4-dimethoxyaniline
CID 62122449
2-(2,4-dichlorophenyl)-N-(2,4-dimethoxyphenyl)acetamide
CID 2709356
4-chloro-2-[(4-methoxy-2-methylanilino)methyl]phenol
CID 62867698
2-[(2,4-dimethoxyanilino)methyl]-6-methylphenol
CID 115904030
N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethylaniline
CID 114075335

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline?
The IUPAC name of N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline (CID 104853998) is N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline.
What is the SMILES notation for N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline?
The canonical SMILES for N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline is COc1ccc(NCc2ccc(Cl)cc2C)c(OC)c1.
What is the InChIKey of N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline?
The InChIKey is MQPBAGAOSUXONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2/c1-11-8-13(17)5-4-12(11)10-18-15-7-6-14(19-2)9-16(15)20-3/h4-9,18H,10H2,1-3H3.
What are the key properties of N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline?
N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline has a molecular weight of 291.78 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-2-methylphenyl)methyl]-2,4-dimethoxyaniline is sourced from PubChem (CID 104853998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).