1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine

C18H22BrNO — CID 104657253

IUPAC1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine
SMILESCCOc1ccc(C(N)C(CC)c2ccccc2)cc1Br
InChIInChI=1S/C18H22BrNO/c1-3-15(13-8-6-5-7-9-13)18(20)14-10-11-17(21-4-2)16(19)12-14/h5-12,15,18H,3-4,20H2,1-2H3
InChIKeyCQGPWMNYUCDILQ-UHFFFAOYSA-N
MW348.28 g/mol
LogP5.04
Rot. Bonds6

About 1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine

1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine (PubChem CID 104657253) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine.

Molecular Properties

Compound Name1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine
PubChem CID104657253
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine
SMILESCCOc1ccc(C(N)C(CC)c2ccccc2)cc1Br
InChIInChI=1S/C18H22BrNO/c1-3-15(13-8-6-5-7-9-13)18(20)14-10-11-17(21-4-2)16(19)12-14/h5-12,15,18H,3-4,20H2,1-2H3
InChIKeyCQGPWMNYUCDILQ-UHFFFAOYSA-N
XLogP5.04
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.28
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(3-bromo-4-ethoxyphenyl)-2,3-dimethylbutan-1-amine
CID 113438055
2-bromo-4-(1-bromoethyl)-1-ethoxybenzene
CID 104661738
1-(3-bromo-4-ethoxyphenyl)-2,2-dimethylpropan-1-amine
CID 104657289
1-(3-bromo-4-ethoxyphenyl)-3-methylpentan-1-amine
CID 114874622
1-(3-chloro-4-methylphenyl)-2-phenylbutan-1-amine
CID 107561754
1-(5-ethoxy-3-pyridinyl)-2-phenylbutan-1-amine
CID 105026478
2-bromo-4-[bromo-(3-methoxyphenyl)methyl]-1-ethoxybenzene
CID 104661798
2-bromo-4-(1-chloroethyl)-1-ethoxybenzene
CID 104661534
2-bromo-4-[bromo-(3,4-dimethylphenyl)methyl]-1-ethoxybenzene
CID 104661680
2-bromo-4-[bromo-(4-propan-2-ylphenyl)methyl]-1-ethoxybenzene
CID 104661812
1-(3-bromo-4-ethoxyphenyl)heptan-1-amine
CID 114752689
1-(3-bromo-4-ethoxyphenyl)decan-1-amine
CID 104657345

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine?
The IUPAC name of 1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine (CID 104657253) is 1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine.
What is the SMILES notation for 1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine?
The canonical SMILES for 1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine is CCOc1ccc(C(N)C(CC)c2ccccc2)cc1Br.
What is the InChIKey of 1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine?
The InChIKey is CQGPWMNYUCDILQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-3-15(13-8-6-5-7-9-13)18(20)14-10-11-17(21-4-2)16(19)12-14/h5-12,15,18H,3-4,20H2,1-2H3.
What are the key properties of 1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine?
1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine has a molecular weight of 348.28 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-ethoxyphenyl)-2-phenylbutan-1-amine is sourced from PubChem (CID 104657253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).