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

C17H18BrNO — CID 79984094

IUPAC2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline
SMILESCOc1ccc(Br)c(NCc2ccc(C3CC3)cc2)c1
InChIInChI=1S/C17H18BrNO/c1-20-15-8-9-16(18)17(10-15)19-11-12-2-4-13(5-3-12)14-6-7-14/h2-5,8-10,14,19H,6-7,11H2,1H3
InChIKeyOSJJLZWRRMCBFB-UHFFFAOYSA-N
MW332.24 g/mol
LogP4.95
Rot. Bonds5

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

2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline (PubChem CID 79984094) has the molecular formula C17H18BrNO and a molecular weight of 332.24 g/mol. Its IUPAC name is 2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline.

Molecular Properties

Compound Name2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline
PubChem CID79984094
Molecular FormulaC17H18BrNO
Molecular Weight332.24 g/mol
Exact Mass331.06
IUPAC Name2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline
SMILESCOc1ccc(Br)c(NCc2ccc(C3CC3)cc2)c1
InChIInChI=1S/C17H18BrNO/c1-20-15-8-9-16(18)17(10-15)19-11-12-2-4-13(5-3-12)14-6-7-14/h2-5,8-10,14,19H,6-7,11H2,1H3
InChIKeyOSJJLZWRRMCBFB-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

1-(4-bromo-3-methoxyphenyl)-4-[[(1S,2S)-2-phenylcyclopropyl]methyl]piperazine
CID 9801165
N-(5-bromo-2-methoxybenzyl)aniline
CID 781277
3-methoxy-N-[(1R)-1-[4-(trifluoromethyl)phenyl]ethyl]aniline
CID 28489362
4-bromo-N-[1-(4-methoxyphenyl)but-3-enyl]aniline
CID 139240301
2-Bromo-N-(4-methoxybenzyl)aniline
CID 14924374
(3-Methoxy-phenyl)-[2-(4-trifluoromethyl-phenyl)-ethyl]-amine
CID 57591504
2-bromo-5-methoxy-N-methylaniline
CID 59956367
3-methoxy-N-[3-[4-(trifluoromethyl)phenyl]propyl]aniline
CID 69041924
N-[1-(3-bromo-4-fluorophenyl)ethenyl]-3-methoxyaniline
CID 70271998
2-bromo-N-[[3-fluoro-4-(2-piperidin-2-ylethoxy)phenyl]methyl]-5-methoxyaniline
CID 90282290
6-bromo-N-(1-ethoxycyclopropyl)-2-fluoro-3-phenylmethoxyaniline
CID 169245984
(3-Methoxy-phenyl)-((E)-2-phenyl-propenyl)-amine
CID 23277994

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline?
The IUPAC name of 2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline (CID 79984094) is 2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline.
What is the SMILES notation for 2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline?
The canonical SMILES for 2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline is COc1ccc(Br)c(NCc2ccc(C3CC3)cc2)c1.
What is the InChIKey of 2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline?
The InChIKey is OSJJLZWRRMCBFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18BrNO/c1-20-15-8-9-16(18)17(10-15)19-11-12-2-4-13(5-3-12)14-6-7-14/h2-5,8-10,14,19H,6-7,11H2,1H3.
What are the key properties of 2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline?
2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-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 2-bromo-N-[(4-cyclopropylphenyl)methyl]-5-methoxyaniline is sourced from PubChem (CID 79984094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).