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

C17H18BrNO — CID 82858145

IUPAC4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2cccc(C3CC3)c2)ccc1Br
InChIInChI=1S/C17H18BrNO/c1-20-17-10-15(7-8-16(17)18)19-11-12-3-2-4-14(9-12)13-5-6-13/h2-4,7-10,13,19H,5-6,11H2,1H3
InChIKeyDELCNNNPGHIMHV-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.95
Rot. Bonds5

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

4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline (PubChem CID 82858145) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline.

Molecular Properties

Compound Name4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline
PubChem CID82858145
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline
SMILESCOc1cc(NCc2cccc(C3CC3)c2)ccc1Br
InChIInChI=1S/C17H18BrNO/c1-20-17-10-15(7-8-16(17)18)19-11-12-3-2-4-14(9-12)13-5-6-13/h2-4,7-10,13,19H,5-6,11H2,1H3
InChIKeyDELCNNNPGHIMHV-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]aniline
CID 79979328
3-[(4-bromo-3-methoxyanilino)methyl]benzonitrile
CID 79478848
4-bromo-N-[(2-cyclopropylphenyl)methyl]-3-methoxyaniline
CID 82857347
4-bromo-N-[(3,5-dimethoxyphenyl)methyl]-3-methoxyaniline
CID 79480562
N-[(4-cyclopropylphenyl)methyl]-3,4-dimethoxyaniline
CID 79969085
3-bromo-5-chloro-N-[(3-cyclopropylphenyl)methyl]-2-methoxyaniline
CID 79968458
N-[(3-cyclopropylphenyl)methyl]-4-methylsulfanylaniline
CID 79979176
2,6-dibromo-N-[(3-cyclopropylphenyl)methyl]-4-methylaniline
CID 79979126
3-chloro-N-[(3-cyclopropylphenyl)methyl]aniline
CID 79979180
4-bromo-3-methoxy-N-[(4-methylsulfanylphenyl)methyl]aniline
CID 82857502
4-chloro-N-[(3-cyclopropylphenyl)methyl]-3-fluoroaniline
CID 79979141
N-[(3-cyclopropylphenyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79969495

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline?
The IUPAC name of 4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline (CID 82858145) is 4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline.
What is the SMILES notation for 4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline?
The canonical SMILES for 4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline is COc1cc(NCc2cccc(C3CC3)c2)ccc1Br.
What is the InChIKey of 4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline?
The InChIKey is DELCNNNPGHIMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-20-17-10-15(7-8-16(17)18)19-11-12-3-2-4-14(9-12)13-5-6-13/h2-4,7-10,13,19H,5-6,11H2,1H3.
What are the key properties of 4-bromo-N-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline?
4-bromo-N-[(3-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-[(3-cyclopropylphenyl)methyl]-3-methoxyaniline is sourced from PubChem (CID 82858145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).