4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline

C16H18BrNO — CID 82857351

IUPAC4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCOc1cc(NC(C)c2cccc(C)c2)ccc1Br
InChIInChI=1S/C16H18BrNO/c1-11-5-4-6-13(9-11)12(2)18-14-7-8-15(17)16(10-14)19-3/h4-10,12,18H,1-3H3
InChIKeyJNOSOGPQVZUINV-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.94
Rot. Bonds4

About 4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline

4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline (PubChem CID 82857351) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline.

Molecular Properties

Compound Name4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
PubChem CID82857351
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
SMILESCOc1cc(NC(C)c2cccc(C)c2)ccc1Br
InChIInChI=1S/C16H18BrNO/c1-11-5-4-6-13(9-11)12(2)18-14-7-8-15(17)16(10-14)19-3/h4-10,12,18H,1-3H3
InChIKeyJNOSOGPQVZUINV-UHFFFAOYSA-N
XLogP4.94
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-methoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43758115
4-bromo-N-[1-(3,5-difluorophenyl)ethyl]-3-methoxyaniline
CID 82857420
4-bromo-N-[1-(2,5-dimethylphenyl)ethyl]-3-methoxyaniline
CID 82858351
4-[1-(4-bromo-3-methoxyanilino)ethyl]benzonitrile
CID 82858531
N-[1-(3-bromophenyl)ethyl]-4-chloro-3-methoxyaniline
CID 107621052
4-bromo-3-methoxy-N-[1-(1H-pyrazol-4-yl)ethyl]aniline
CID 114265813
4-bromo-N-[1-(furan-2-yl)ethyl]-3-methoxyaniline
CID 82857963
4-bromo-N-[1-(2,3-dihydro-1-benzofuran-5-yl)ethyl]-3-methoxyaniline
CID 82859890
N-[1-(3-bromo-4-methoxyphenyl)ethyl]-3,5-dimethylaniline
CID 43763980
N-[1-(2-methoxy-4-methylphenyl)ethyl]-3-methylaniline
CID 43755641
N-[1-(3,4-dimethoxyphenyl)ethyl]-3,4-dimethoxyaniline
CID 46021712
2-chloro-4,5-dimethoxy-N-[1-(3-methylphenyl)ethyl]aniline
CID 43784482

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline?
The IUPAC name of 4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline (CID 82857351) is 4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline.
What is the SMILES notation for 4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline?
The canonical SMILES for 4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline is COc1cc(NC(C)c2cccc(C)c2)ccc1Br.
What is the InChIKey of 4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline?
The InChIKey is JNOSOGPQVZUINV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-11-5-4-6-13(9-11)12(2)18-14-7-8-15(17)16(10-14)19-3/h4-10,12,18H,1-3H3.
What are the key properties of 4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline?
4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline has a molecular weight of 320.23 g/mol, XLogP of 4.94, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-methoxy-N-[1-(3-methylphenyl)ethyl]aniline is sourced from PubChem (CID 82857351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).