4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline

C17H20BrNO2 — CID 43101384

IUPAC4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline
SMILESCOc1ccc(CC(C)Nc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H20BrNO2/c1-12(19-15-7-5-14(18)6-8-15)10-13-4-9-16(20-2)17(11-13)21-3/h4-9,11-12,19H,10H2,1-3H3
InChIKeyCAZFDJPWWPJPAX-UHFFFAOYSA-N
MW350.26 g/mol
LogP4.51
Rot. Bonds6

About 4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline

4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline (PubChem CID 43101384) has the molecular formula C17H20BrNO2 and a molecular weight of 350.26 g/mol. Its IUPAC name is 4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline.

Molecular Properties

Compound Name4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline
PubChem CID43101384
Molecular FormulaC17H20BrNO2
Molecular Weight350.26 g/mol
Exact Mass349.07
IUPAC Name4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline
SMILESCOc1ccc(CC(C)Nc2ccc(Br)cc2)cc1OC
InChIInChI=1S/C17H20BrNO2/c1-12(19-15-7-5-14(18)6-8-15)10-13-4-9-16(20-2)17(11-13)21-3/h4-9,11-12,19H,10H2,1-3H3
InChIKeyCAZFDJPWWPJPAX-UHFFFAOYSA-N
XLogP4.51
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.26
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-4-iodoaniline
CID 43124291
4-[(2R,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-1,2-dimethoxybenzene
CID 515707
1-(3,4-dimethoxyphenyl)-N-propylpropan-2-amine
CID 43200450
4-methoxy-N-[1-(4-methoxyphenyl)propan-2-yl]aniline
CID 43508755
1-[1-(3,4-dimethoxyphenyl)propan-2-ylamino]propan-2-ol
CID 43499278
1-(3,4-dimethoxyphenyl)-N-prop-2-ynylpropan-2-amine
CID 43200513
N-(4-bromophenyl)-1-(3,4-dimethoxyphenyl)ethane-1,2-diamine
CID 65377060
3-fluoro-N-[1-(4-fluorophenyl)propan-2-yl]-4-methoxyaniline
CID 115917453
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2,6-dimethylpyrimidin-4-amine
CID 133292932
2-(4-bromophenyl)-3-(3,4-dimethoxyphenyl)propanoic acid
CID 131887523
2-(4-bromophenyl)-N-(3,4-dimethoxyphenyl)acetamide
CID 2682877
N-[1-(3,4-dimethoxyphenyl)propan-2-yl]-2-methoxy-2-methylpropan-1-amine
CID 115728675

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline?
The IUPAC name of 4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline (CID 43101384) is 4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline.
What is the SMILES notation for 4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline?
The canonical SMILES for 4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline is COc1ccc(CC(C)Nc2ccc(Br)cc2)cc1OC.
What is the InChIKey of 4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline?
The InChIKey is CAZFDJPWWPJPAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO2/c1-12(19-15-7-5-14(18)6-8-15)10-13-4-9-16(20-2)17(11-13)21-3/h4-9,11-12,19H,10H2,1-3H3.
What are the key properties of 4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline?
4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline has a molecular weight of 350.26 g/mol, XLogP of 4.51, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-[1-(3,4-dimethoxyphenyl)propan-2-yl]aniline is sourced from PubChem (CID 43101384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).