1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine

C16H18BrNO — CID 115794460

IUPAC1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine
SMILESCOc1cc(Br)ccc1C(N)CCc1ccccc1
InChIInChI=1S/C16H18BrNO/c1-19-16-11-13(17)8-9-14(16)15(18)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,15H,7,10,18H2,1H3
InChIKeyVTIBUFVZJFVTRM-UHFFFAOYSA-N
MW320.23 g/mol
LogP4.09
Rot. Bonds5

About 1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine

1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine (PubChem CID 115794460) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine.

Molecular Properties

Compound Name1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine
PubChem CID115794460
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine
SMILESCOc1cc(Br)ccc1C(N)CCc1ccccc1
InChIInChI=1S/C16H18BrNO/c1-19-16-11-13(17)8-9-14(16)15(18)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,15H,7,10,18H2,1H3
InChIKeyVTIBUFVZJFVTRM-UHFFFAOYSA-N
XLogP4.09
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1S)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
CID 171224371
(1R)-1-(4-bromo-2-methoxyphenyl)-3-fluoropropan-1-amine
CID 171204798
1-(4-bromo-2-methoxyphenyl)-4-phenylbutan-1-ol
CID 115791105
(4R)-4-amino-4-(4-bromo-2-methoxyphenyl)butan-1-ol;hydrochloride
CID 171204824
(1S)-1-(4-bromo-2-methoxyphenyl)-2-fluoroethanamine
CID 131036792
1-(4-bromo-2-methoxyphenyl)-N-methyl-4-phenylbutan-1-amine
CID 115849428
(2S)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515456
(2R)-2-amino-2-(4-bromo-2-methoxyphenyl)ethanol
CID 66515457
(1R)-1-(4-bromo-2-methoxyphenyl)pent-4-en-1-amine
CID 171204809
1-(4-bromo-2-methoxyphenyl)-5,5-dimethylhexan-1-amine
CID 114210883
1-(4-bromo-2-methoxyphenyl)-2-(2-chlorophenyl)ethanamine
CID 115369401
1-(5-bromo-2-fluorophenyl)-3-phenylpropan-1-amine
CID 79742290

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine?
The IUPAC name of 1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine (CID 115794460) is 1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine.
What is the SMILES notation for 1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine?
The canonical SMILES for 1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine is COc1cc(Br)ccc1C(N)CCc1ccccc1.
What is the InChIKey of 1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine?
The InChIKey is VTIBUFVZJFVTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c1-19-16-11-13(17)8-9-14(16)15(18)10-7-12-5-3-2-4-6-12/h2-6,8-9,11,15H,7,10,18H2,1H3.
What are the key properties of 1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine?
1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine has a molecular weight of 320.23 g/mol, XLogP of 4.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-2-methoxyphenyl)-3-phenylpropan-1-amine is sourced from PubChem (CID 115794460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).