1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine

C15H15ClN2O3 — CID 62124387

IUPAC1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c(C)c1
InChIInChI=1S/C15H15ClN2O3/c1-10-7-11(9-17-2)3-6-15(10)21-12-4-5-14(18(19)20)13(16)8-12/h3-8,17H,9H2,1-2H3
InChIKeyRDUTWZUIWWXBJX-UHFFFAOYSA-N
MW306.75 g/mol
LogP4.07
Rot. Bonds5

About 1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine

1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine (PubChem CID 62124387) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine
PubChem CID62124387
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine
SMILESCNCc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c(C)c1
InChIInChI=1S/C15H15ClN2O3/c1-10-7-11(9-17-2)3-6-15(10)21-12-4-5-14(18(19)20)13(16)8-12/h3-8,17H,9H2,1-2H3
InChIKeyRDUTWZUIWWXBJX-UHFFFAOYSA-N
XLogP4.07
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine 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

1-[4-(5-chloro-2-methyl-4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 106486747
1-[4-(3,4-dichlorophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 63551292
4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde
CID 62121798
1-[3-chloro-4-(4-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81155419
1-[3-chloro-4-(5-methyl-2-nitrophenoxy)phenyl]-N-methylmethanamine
CID 81151382
3-chloro-N-[(4-methoxy-3-methylphenyl)methyl]-4-nitroaniline
CID 82865308
N-[[4-(3-chloro-4-nitrophenoxy)phenyl]methyl]ethanamine
CID 62113618
N-methyl-1-[4-methyl-3-(4-nitrophenoxy)phenyl]methanamine
CID 105407116
4-(bromomethyl)-1-(3-fluoro-4-nitrophenoxy)-2-methylbenzene
CID 107088217
N-methyl-1-[3-methyl-4-(3-methyl-2-nitrophenoxy)phenyl]methanamine
CID 62125465
1-[4-(3,4-difluorophenoxy)-3-methylphenyl]-N-methylmethanamine
CID 55039981
1-[4-(5-chloro-2-nitrophenoxy)-2-methylphenyl]-N-methylmethanamine
CID 62303997

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine?
The IUPAC name of 1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine (CID 62124387) is 1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine.
What is the SMILES notation for 1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine?
The canonical SMILES for 1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine is CNCc1ccc(Oc2ccc([N+](=O)[O-])c(Cl)c2)c(C)c1.
What is the InChIKey of 1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine?
The InChIKey is RDUTWZUIWWXBJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-10-7-11(9-17-2)3-6-15(10)21-12-4-5-14(18(19)20)13(16)8-12/h3-8,17H,9H2,1-2H3.
What are the key properties of 1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine?
1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine has a molecular weight of 306.75 g/mol, XLogP of 4.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-chloro-4-nitrophenoxy)-3-methylphenyl]-N-methylmethanamine is sourced from PubChem (CID 62124387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).