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

C17H18BrNO — CID 82857347

IUPAC4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2ccccc2C2CC2)ccc1Br
InChIInChI=1S/C17H18BrNO/c1-20-17-10-14(8-9-16(17)18)19-11-13-4-2-3-5-15(13)12-6-7-12/h2-5,8-10,12,19H,6-7,11H2,1H3
InChIKeyIIGYSZZJFTYZQL-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.95
Rot. Bonds5

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

4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline (PubChem CID 82857347) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline
PubChem CID82857347
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2ccccc2C2CC2)ccc1Br
InChIInChI=1S/C17H18BrNO/c1-20-17-10-14(8-9-16(17)18)19-11-13-4-2-3-5-15(13)12-6-7-12/h2-5,8-10,12,19H,6-7,11H2,1H3
InChIKeyIIGYSZZJFTYZQL-UHFFFAOYSA-N
XLogP4.95
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.24
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline
CID 82858145
methyl 2-[(4-bromo-3-methoxyanilino)methyl]benzoate
CID 82859884
4-bromo-N-[(2-bromo-5-chlorophenyl)methyl]-3-methoxyaniline
CID 82857973
4-bromo-3-methoxy-N-(1,2,3,4-tetrahydroquinolin-8-ylmethyl)aniline
CID 82860022
4-bromo-N-[(5-bromo-2-fluorophenyl)methyl]-3-methoxyaniline
CID 82858279
1-(2-cyclopropylphenyl)-N-[(2-methoxyphenyl)methyl]methanamine
CID 79889709
4-[(4-bromo-3-methoxyanilino)methyl]benzene-1,2,3-triol
CID 103952983
N-[(2-cyclopropylphenyl)methyl]-3-ethoxyaniline
CID 79979514
N-[(2-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79884045
4-bromo-N-[3-(2-bromophenyl)cyclobutyl]-3-methoxyaniline
CID 82859860
4-bromo-N-[(4-chloro-2-fluorophenyl)methyl]-3-methoxyaniline
CID 114842580
4-bromo-N-[(3,5-dimethoxyphenyl)methyl]-3-methoxyaniline
CID 79480562

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline?
The IUPAC name of 4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline (CID 82857347) is 4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline is COc1cc(NCc2ccccc2C2CC2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline?
The InChIKey is IIGYSZZJFTYZQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-20-17-10-14(8-9-16(17)18)19-11-13-4-2-3-5-15(13)12-6-7-12/h2-5,8-10,12,19H,6-7,11H2,1H3.
What are the key properties of 4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline?
4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline has a molecular weight of 332.24 g/mol, XLogP of 4.95, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline is sourced from PubChem (CID 82857347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).