1-(3-bromophenyl)-3-ethoxybutan-2-amine

C12H18BrNO — CID 64540486

IUPAC1-(3-bromophenyl)-3-ethoxybutan-2-amine
SMILESCCOC(C)C(N)Cc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-3-15-9(2)12(14)8-10-5-4-6-11(13)7-10/h4-7,9,12H,3,8,14H2,1-2H3
InChIKeyTUGMKFFYVCHWDU-UHFFFAOYSA-N
MW272.19 g/mol
LogP2.74
Rot. Bonds5

About 1-(3-bromophenyl)-3-ethoxybutan-2-amine

1-(3-bromophenyl)-3-ethoxybutan-2-amine (PubChem CID 64540486) has the molecular formula C12H18BrNO and a molecular weight of 272.19 g/mol. Its IUPAC name is 1-(3-bromophenyl)-3-ethoxybutan-2-amine.

Molecular Properties

Compound Name1-(3-bromophenyl)-3-ethoxybutan-2-amine
PubChem CID64540486
Molecular FormulaC12H18BrNO
Molecular Weight272.19 g/mol
Exact Mass271.06
IUPAC Name1-(3-bromophenyl)-3-ethoxybutan-2-amine
SMILESCCOC(C)C(N)Cc1cccc(Br)c1
InChIInChI=1S/C12H18BrNO/c1-3-15-9(2)12(14)8-10-5-4-6-11(13)7-10/h4-7,9,12H,3,8,14H2,1-2H3
InChIKeyTUGMKFFYVCHWDU-UHFFFAOYSA-N
XLogP2.74
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.19
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-ethoxy-1-(3-methoxyphenyl)butan-2-amine
CID 64541774
1-(3-bromo-4-methoxyphenyl)-3-ethoxybutan-2-amine
CID 64542009
(2S)-4-(3-bromophenyl)butan-2-amine
CID 93264333
1-(3-bromophenyl)butan-2-amine;hydrochloride
CID 170888459
1-(3-bromophenyl)-3-ethoxy-3-ethylpentan-2-amine
CID 116759577
1-(3-bromophenyl)-3-ethoxy-3-methylbutan-2-amine
CID 116726195
5-(3-bromophenyl)-4-methylpentan-2-amine
CID 64719403
1-bromo-3-[2-[1-(3-bromophenyl)butan-2-yloxy]butyl]benzene
CID 67313726
2-(3-bromophenyl)-1-(4-propan-2-ylphenyl)ethanamine
CID 60819321
1-(3-bromophenyl)-3-methoxy-3-methylbutan-2-amine
CID 79198468
1-(3-bromophenyl)-4-ethoxybutan-2-ol
CID 62607821
1-bromo-3-(3,3-diethoxypropoxymethyl)benzene
CID 82826684

Frequently Asked Questions

What is the IUPAC name of 1-(3-bromophenyl)-3-ethoxybutan-2-amine?
The IUPAC name of 1-(3-bromophenyl)-3-ethoxybutan-2-amine (CID 64540486) is 1-(3-bromophenyl)-3-ethoxybutan-2-amine.
What is the SMILES notation for 1-(3-bromophenyl)-3-ethoxybutan-2-amine?
The canonical SMILES for 1-(3-bromophenyl)-3-ethoxybutan-2-amine is CCOC(C)C(N)Cc1cccc(Br)c1.
What is the InChIKey of 1-(3-bromophenyl)-3-ethoxybutan-2-amine?
The InChIKey is TUGMKFFYVCHWDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrNO/c1-3-15-9(2)12(14)8-10-5-4-6-11(13)7-10/h4-7,9,12H,3,8,14H2,1-2H3.
What are the key properties of 1-(3-bromophenyl)-3-ethoxybutan-2-amine?
1-(3-bromophenyl)-3-ethoxybutan-2-amine has a molecular weight of 272.19 g/mol, XLogP of 2.74, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromophenyl)-3-ethoxybutan-2-amine is sourced from PubChem (CID 64540486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).