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

C18H22BrNO — CID 60798298

IUPAC1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine
SMILESCCNC(CCOc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C18H22BrNO/c1-2-20-17(14-15-7-6-8-16(19)13-15)11-12-21-18-9-4-3-5-10-18/h3-10,13,17,20H,2,11-12,14H2,1H3
InChIKeyTZPUTYPCBFTBOP-UHFFFAOYSA-N
MW348.28 g/mol
LogP4.44
Rot. Bonds8

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

1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine (PubChem CID 60798298) has the molecular formula C18H22BrNO and a molecular weight of 348.28 g/mol. Its IUPAC name is 1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine
PubChem CID60798298
Molecular FormulaC18H22BrNO
Molecular Weight348.28 g/mol
Exact Mass347.09
IUPAC Name1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine
SMILESCCNC(CCOc1ccccc1)Cc1cccc(Br)c1
InChIInChI=1S/C18H22BrNO/c1-2-20-17(14-15-7-6-8-16(19)13-15)11-12-21-18-9-4-3-5-10-18/h3-10,13,17,20H,2,11-12,14H2,1H3
InChIKeyTZPUTYPCBFTBOP-UHFFFAOYSA-N
XLogP4.44
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.28
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 60819223
1-(3-bromophenyl)-N-ethyl-4-pyridin-3-ylbutan-2-amine
CID 105089943
1-(3-bromophenyl)-N-ethyl-3-pyridin-3-ylpropan-2-amine
CID 62551546
1-(3-bromophenyl)-3-(3,4-dimethylphenyl)-N-ethylpropan-2-amine
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5-(3-bromophenoxy)-N-ethyl-1-methoxypentan-2-amine
CID 62319836
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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine (CID 60798298) is 1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine is CCNC(CCOc1ccccc1)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine?
The InChIKey is TZPUTYPCBFTBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22BrNO/c1-2-20-17(14-15-7-6-8-16(19)13-15)11-12-21-18-9-4-3-5-10-18/h3-10,13,17,20H,2,11-12,14H2,1H3.
What are the key properties of 1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine?
1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine has a molecular weight of 348.28 g/mol, XLogP of 4.44, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-N-ethyl-4-phenoxybutan-2-amine is sourced from PubChem (CID 60798298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).