1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine

C17H20BrNO — CID 115864744

IUPAC1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine
SMILESCOc1ccc(CCC(N)c2cccc(Br)c2C)cc1
InChIInChI=1S/C17H20BrNO/c1-12-15(4-3-5-16(12)18)17(19)11-8-13-6-9-14(20-2)10-7-13/h3-7,9-10,17H,8,11,19H2,1-2H3
InChIKeyNBCWLIDGDNLDCJ-UHFFFAOYSA-N
MW334.26 g/mol
LogP4.40
Rot. Bonds5

About 1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine

1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine (PubChem CID 115864744) has the molecular formula C17H20BrNO and a molecular weight of 334.26 g/mol. Its IUPAC name is 1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine
PubChem CID115864744
Molecular FormulaC17H20BrNO
Molecular Weight334.26 g/mol
Exact Mass333.07
IUPAC Name1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine
SMILESCOc1ccc(CCC(N)c2cccc(Br)c2C)cc1
InChIInChI=1S/C17H20BrNO/c1-12-15(4-3-5-16(12)18)17(19)11-8-13-6-9-14(20-2)10-7-13/h3-7,9-10,17H,8,11,19H2,1-2H3
InChIKeyNBCWLIDGDNLDCJ-UHFFFAOYSA-N
XLogP4.40
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.26
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-chlorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 65446088
1-(3-bromo-2-methylphenyl)-3-thiophen-3-ylpropan-1-amine
CID 115857115
1-(2-bromofuran-3-yl)-3-(4-methoxyphenyl)propan-1-amine
CID 106857738
1-(2-ethoxyphenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 115533560
1-(3-bromo-2-fluorophenyl)-3-(4-methylphenyl)propan-1-amine
CID 106647676
1-(5-bromo-2-fluorophenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 114894603
1-(2-bromo-3-methylphenyl)-3-(4-methoxyphenyl)propan-1-ol
CID 107985716
1-(3-bromo-2-chlorophenyl)-3-(4-methoxyphenyl)-N-methylpropan-1-amine
CID 115864754
1-(3-bromo-2-methylphenyl)octan-1-amine
CID 115832299
2,6-dibromo-N-[4-(4-methoxyphenyl)butan-2-yl]aniline
CID 107597022
1-(3-bromo-2-methylphenyl)-2-(2-fluoro-3-methoxyphenyl)ethanamine
CID 105035605
1-(3-ethylphenyl)-3-(4-methoxyphenyl)propan-1-amine
CID 105018704

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine?
The IUPAC name of 1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine (CID 115864744) is 1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine.
What is the SMILES notation for 1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine?
The canonical SMILES for 1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine is COc1ccc(CCC(N)c2cccc(Br)c2C)cc1.
What is the InChIKey of 1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine?
The InChIKey is NBCWLIDGDNLDCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20BrNO/c1-12-15(4-3-5-16(12)18)17(19)11-8-13-6-9-14(20-2)10-7-13/h3-7,9-10,17H,8,11,19H2,1-2H3.
What are the key properties of 1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine?
1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine has a molecular weight of 334.26 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-2-methylphenyl)-3-(4-methoxyphenyl)propan-1-amine is sourced from PubChem (CID 115864744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).