4-[(5-bromo-2-methoxyphenyl)methyl]aniline

C14H14BrNO — CID 116925979

IUPAC4-[(5-bromo-2-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(Br)cc1Cc1ccc(N)cc1
InChIInChI=1S/C14H14BrNO/c1-17-14-7-4-12(15)9-11(14)8-10-2-5-13(16)6-3-10/h2-7,9H,8,16H2,1H3
InChIKeyJUTXQASIYZTINT-UHFFFAOYSA-N
MW292.18 g/mol
LogP3.63
Rot. Bonds3

About 4-[(5-bromo-2-methoxyphenyl)methyl]aniline

4-[(5-bromo-2-methoxyphenyl)methyl]aniline (PubChem CID 116925979) has the molecular formula C14H14BrNO and a molecular weight of 292.18 g/mol. Its IUPAC name is 4-[(5-bromo-2-methoxyphenyl)methyl]aniline.

Molecular Properties

Compound Name4-[(5-bromo-2-methoxyphenyl)methyl]aniline
PubChem CID116925979
Molecular FormulaC14H14BrNO
Molecular Weight292.18 g/mol
Exact Mass291.03
IUPAC Name4-[(5-bromo-2-methoxyphenyl)methyl]aniline
SMILESCOc1ccc(Br)cc1Cc1ccc(N)cc1
InChIInChI=1S/C14H14BrNO/c1-17-14-7-4-12(15)9-11(14)8-10-2-5-13(16)6-3-10/h2-7,9H,8,16H2,1H3
InChIKeyJUTXQASIYZTINT-UHFFFAOYSA-N
XLogP3.63
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.18
LogP ≤ 53.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 4-[(5-bromo-2-methoxyphenyl)methyl]aniline with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(4-aminophenyl)-1-(5-bromo-2-methoxyphenyl)butan-2-one
CID 116605589
4-bromo-3-[(5-bromo-2-methoxyphenyl)methoxy]aniline
CID 103008574
4-[(5-bromo-2-methoxyphenyl)methyl]bicyclo[4.2.0]octa-1(6),2,4-trien-7-one
CID 134498952
4-bromo-2-[4-(5-bromo-2-methoxyphenyl)butyl]-1-methoxybenzene
CID 10693794
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]-4-methylaniline
CID 79140891
4-bromo-2-(2-chloro-2-methylpropyl)-1-methoxybenzene
CID 4605776
1-(5-bromo-2-methoxyphenyl)propan-2-amine
CID 43141128
6-[(5-bromo-2-methoxyphenyl)methylsulfanyl]pyridin-3-amine
CID 54971788
3-[(5-bromo-2-methoxyphenyl)methylsulfanyl]aniline
CID 79133877
1-[4-(2-aminoethyl)phenyl]-2-(5-bromo-2-methoxyphenyl)ethanone
CID 116577782
N'-[(5-bromo-2-methoxyphenyl)methyl]-N-methylmethanediamine
CID 115226819
3-[(4-bromophenoxy)methyl]-4-methoxyaniline
CID 43134652

Frequently Asked Questions

What is the IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methyl]aniline?
The IUPAC name of 4-[(5-bromo-2-methoxyphenyl)methyl]aniline (CID 116925979) is 4-[(5-bromo-2-methoxyphenyl)methyl]aniline.
What is the SMILES notation for 4-[(5-bromo-2-methoxyphenyl)methyl]aniline?
The canonical SMILES for 4-[(5-bromo-2-methoxyphenyl)methyl]aniline is COc1ccc(Br)cc1Cc1ccc(N)cc1.
What is the InChIKey of 4-[(5-bromo-2-methoxyphenyl)methyl]aniline?
The InChIKey is JUTXQASIYZTINT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrNO/c1-17-14-7-4-12(15)9-11(14)8-10-2-5-13(16)6-3-10/h2-7,9H,8,16H2,1H3.
What are the key properties of 4-[(5-bromo-2-methoxyphenyl)methyl]aniline?
4-[(5-bromo-2-methoxyphenyl)methyl]aniline has a molecular weight of 292.18 g/mol, XLogP of 3.63, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-bromo-2-methoxyphenyl)methyl]aniline is sourced from PubChem (CID 116925979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).