2-(3-bromophenyl)-4-phenoxybutan-1-amine

C16H18BrNO — CID 79442992

IUPAC2-(3-bromophenyl)-4-phenoxybutan-1-amine
SMILESNCC(CCOc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H18BrNO/c17-15-6-4-5-13(11-15)14(12-18)9-10-19-16-7-2-1-3-8-16/h1-8,11,14H,9-10,12,18H2
InChIKeyMIDRVCQJNOPUSL-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.96
Rot. Bonds6

About 2-(3-bromophenyl)-4-phenoxybutan-1-amine

2-(3-bromophenyl)-4-phenoxybutan-1-amine (PubChem CID 79442992) has the molecular formula C16H18BrNO and a molecular weight of 320.23 g/mol. Its IUPAC name is 2-(3-bromophenyl)-4-phenoxybutan-1-amine.

Molecular Properties

Compound Name2-(3-bromophenyl)-4-phenoxybutan-1-amine
PubChem CID79442992
Molecular FormulaC16H18BrNO
Molecular Weight320.23 g/mol
Exact Mass319.06
IUPAC Name2-(3-bromophenyl)-4-phenoxybutan-1-amine
SMILESNCC(CCOc1ccccc1)c1cccc(Br)c1
InChIInChI=1S/C16H18BrNO/c17-15-6-4-5-13(11-15)14(12-18)9-10-19-16-7-2-1-3-8-16/h1-8,11,14H,9-10,12,18H2
InChIKeyMIDRVCQJNOPUSL-UHFFFAOYSA-N
XLogP3.96
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-bromo-3-[1-bromo-4-(4-bromophenoxy)butan-2-yl]benzene
CID 79430050
4-(3-chlorophenoxy)-2-phenylbutan-1-amine
CID 82138848
2-(3-bromophenyl)-N-methyl-5-phenoxypentan-1-amine
CID 79430860
2-(3-bromophenyl)-5-methoxypentan-1-amine
CID 79442544
6-phenoxy-2-phenylhexan-1-amine
CID 79015445
2-(3-bromophenyl)-5-ethoxypentan-1-amine
CID 79442547
4-(4-fluorophenoxy)-2-(3-methoxyphenyl)butan-1-amine
CID 82138439
2-(3-bromophenyl)-3-(3-ethoxyphenyl)propan-1-amine
CID 83975343
3-(1-amino-5-phenoxypentan-2-yl)-N,N-dimethylaniline
CID 82138453
1-bromo-3-[4-bromo-3-(3-chlorophenyl)butoxy]benzene
CID 79432512
(2S)-4-phenoxybutane-1,2-diamine
CID 131851229
(1S)-1-(3-bromophenyl)-N-(2-phenoxyethyl)ethanamine
CID 81381212

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromophenyl)-4-phenoxybutan-1-amine?
The IUPAC name of 2-(3-bromophenyl)-4-phenoxybutan-1-amine (CID 79442992) is 2-(3-bromophenyl)-4-phenoxybutan-1-amine.
What is the SMILES notation for 2-(3-bromophenyl)-4-phenoxybutan-1-amine?
The canonical SMILES for 2-(3-bromophenyl)-4-phenoxybutan-1-amine is NCC(CCOc1ccccc1)c1cccc(Br)c1.
What is the InChIKey of 2-(3-bromophenyl)-4-phenoxybutan-1-amine?
The InChIKey is MIDRVCQJNOPUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO/c17-15-6-4-5-13(11-15)14(12-18)9-10-19-16-7-2-1-3-8-16/h1-8,11,14H,9-10,12,18H2.
What are the key properties of 2-(3-bromophenyl)-4-phenoxybutan-1-amine?
2-(3-bromophenyl)-4-phenoxybutan-1-amine has a molecular weight of 320.23 g/mol, XLogP of 3.96, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-bromophenyl)-4-phenoxybutan-1-amine is sourced from PubChem (CID 79442992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).