3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline

C17H17BrClNO — CID 79968459

IUPAC3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1ccc(C2CC2)cc1
InChIInChI=1S/C17H17BrClNO/c1-21-17-15(18)8-14(19)9-16(17)20-10-11-2-4-12(5-3-11)13-6-7-13/h2-5,8-9,13,20H,6-7,10H2,1H3
InChIKeyDZQFCJOKHPHSPH-UHFFFAOYSA-N
MW366.69 g/mol
LogP5.60
Rot. Bonds5

About 3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline

3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline (PubChem CID 79968459) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline
PubChem CID79968459
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1ccc(C2CC2)cc1
InChIInChI=1S/C17H17BrClNO/c1-21-17-15(18)8-14(19)9-16(17)20-10-11-2-4-12(5-3-11)13-6-7-13/h2-5,8-9,13,20H,6-7,10H2,1H3
InChIKeyDZQFCJOKHPHSPH-UHFFFAOYSA-N
XLogP5.60
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500366.69
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline?
The IUPAC name of 3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline (CID 79968459) is 3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline.
What is the SMILES notation for 3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline?
The canonical SMILES for 3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline is COc1c(Br)cc(Cl)cc1NCc1ccc(C2CC2)cc1.
What is the InChIKey of 3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline?
The InChIKey is DZQFCJOKHPHSPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-21-17-15(18)8-14(19)9-16(17)20-10-11-2-4-12(5-3-11)13-6-7-13/h2-5,8-9,13,20H,6-7,10H2,1H3.
What are the key properties of 3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline?
3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline has a molecular weight of 366.69 g/mol, XLogP of 5.60, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-chloro-N-[(4-cyclopropylphenyl)methyl]-2-methoxyaniline is sourced from PubChem (CID 79968459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).