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

C17H17BrClNO — CID 79968458

IUPAC3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1cccc(C2CC2)c1
InChIInChI=1S/C17H17BrClNO/c1-21-17-15(18)8-14(19)9-16(17)20-10-11-3-2-4-13(7-11)12-5-6-12/h2-4,7-9,12,20H,5-6,10H2,1H3
InChIKeyJREMTTKCXCRTQT-UHFFFAOYSA-N
MW366.69 g/mol
LogP5.60
Rot. Bonds5

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

3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline (PubChem CID 79968458) has the molecular formula C17H17BrClNO and a molecular weight of 366.69 g/mol. Its IUPAC name is 3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline.

Molecular Properties

Compound Name3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline
PubChem CID79968458
Molecular FormulaC17H17BrClNO
Molecular Weight366.69 g/mol
Exact Mass365.02
IUPAC Name3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline
SMILESCOc1c(Br)cc(Cl)cc1NCc1cccc(C2CC2)c1
InChIInChI=1S/C17H17BrClNO/c1-21-17-15(18)8-14(19)9-16(17)20-10-11-3-2-4-13(7-11)12-5-6-12/h2-4,7-9,12,20H,5-6,10H2,1H3
InChIKeyJREMTTKCXCRTQT-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

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Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline?
The IUPAC name of 3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline (CID 79968458) is 3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline.
What is the SMILES notation for 3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline?
The canonical SMILES for 3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline is COc1c(Br)cc(Cl)cc1NCc1cccc(C2CC2)c1.
What is the InChIKey of 3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline?
The InChIKey is JREMTTKCXCRTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17BrClNO/c1-21-17-15(18)8-14(19)9-16(17)20-10-11-3-2-4-13(7-11)12-5-6-12/h2-4,7-9,12,20H,5-6,10H2,1H3.
What are the key properties of 3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline?
3-bromo-5-chloro-N-[(3-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-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline is sourced from PubChem (CID 79968458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).