N-[(5-bromo-2-methoxyphenyl)methyl]aniline

C14H14BrNO — CID 781277

IUPACN-[(5-bromo-2-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(Br)cc1CNc1ccccc1
InChIInChI=1S/C14H14BrNO/c1-17-14-8-7-12(15)9-11(14)10-16-13-5-3-2-4-6-13/h2-9,16H,10H2,1H3
InChIKeyJXTILESGIJLMOW-UHFFFAOYSA-N
MW292.18 g/mol
LogP4.07
Rot. Bonds4

About N-[(5-bromo-2-methoxyphenyl)methyl]aniline

N-[(5-bromo-2-methoxyphenyl)methyl]aniline (PubChem CID 781277) has the molecular formula C14H14BrNO and a molecular weight of 292.18 g/mol. Its IUPAC name is N-[(5-bromo-2-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound NameN-[(5-bromo-2-methoxyphenyl)methyl]aniline
PubChem CID781277
Molecular FormulaC14H14BrNO
Molecular Weight292.18 g/mol
Exact Mass291.03
IUPAC NameN-[(5-bromo-2-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(Br)cc1CNc1ccccc1
InChIInChI=1S/C14H14BrNO/c1-17-14-8-7-12(15)9-11(14)10-16-13-5-3-2-4-6-13/h2-9,16H,10H2,1H3
InChIKeyJXTILESGIJLMOW-UHFFFAOYSA-N
XLogP4.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]aniline?
The IUPAC name of N-[(5-bromo-2-methoxyphenyl)methyl]aniline (CID 781277) is N-[(5-bromo-2-methoxyphenyl)methyl]aniline.
What is the SMILES notation for N-[(5-bromo-2-methoxyphenyl)methyl]aniline?
The canonical SMILES for N-[(5-bromo-2-methoxyphenyl)methyl]aniline is COc1ccc(Br)cc1CNc1ccccc1.
What is the InChIKey of N-[(5-bromo-2-methoxyphenyl)methyl]aniline?
The InChIKey is JXTILESGIJLMOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO/c1-17-14-8-7-12(15)9-11(14)10-16-13-5-3-2-4-6-13/h2-9,16H,10H2,1H3.
What are the key properties of N-[(5-bromo-2-methoxyphenyl)methyl]aniline?
N-[(5-bromo-2-methoxyphenyl)methyl]aniline has a molecular weight of 292.18 g/mol, XLogP of 4.07, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromo-2-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 781277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).