1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine

C16H23BrClNO — CID 107993679

IUPAC1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
SMILESCCNC(CCCC1CCCO1)c1ccc(Cl)cc1Br
InChIInChI=1S/C16H23BrClNO/c1-2-19-16(7-3-5-13-6-4-10-20-13)14-9-8-12(18)11-15(14)17/h8-9,11,13,16,19H,2-7,10H2,1H3
InChIKeyNAJWKHZHDOJSLG-UHFFFAOYSA-N
MW360.72 g/mol
LogP5.10
Rot. Bonds7

About 1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine

1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine (PubChem CID 107993679) has the molecular formula C16H23BrClNO and a molecular weight of 360.72 g/mol. Its IUPAC name is 1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine.

Molecular Properties

Compound Name1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
PubChem CID107993679
Molecular FormulaC16H23BrClNO
Molecular Weight360.72 g/mol
Exact Mass359.07
IUPAC Name1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
SMILESCCNC(CCCC1CCCO1)c1ccc(Cl)cc1Br
InChIInChI=1S/C16H23BrClNO/c1-2-19-16(7-3-5-13-6-4-10-20-13)14-9-8-12(18)11-15(14)17/h8-9,11,13,16,19H,2-7,10H2,1H3
InChIKeyNAJWKHZHDOJSLG-UHFFFAOYSA-N
XLogP5.10
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.72
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-bromo-4-chlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 107993677
1-(4-chloro-2-fluorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 65164611
1-(5-bromo-2-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 104993366
1-(2,5-dibromophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 104993304
1-(3-bromo-5-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 107946069
1-(2,5-dichlorophenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 104993435
1-(4-chlorophenyl)-N-ethyl-3-(oxolan-2-yl)propan-1-amine
CID 65156023
1-(4-chloro-2-fluorophenyl)-N-methyl-4-(oxolan-2-yl)butan-1-amine
CID 65164563
1-(3,4-dichlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine
CID 81492098
1-(4-bromo-2-methylphenyl)-4-(oxolan-2-yl)-N-propylbutan-1-amine
CID 104993197
N-ethyl-1-(2-methoxy-5-methylphenyl)-4-(oxolan-2-yl)butan-1-amine
CID 104993214
N-ethyl-1-(4-fluorophenyl)-4-(oxolan-2-yl)butan-1-amine
CID 65167283

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine?
The IUPAC name of 1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine (CID 107993679) is 1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine.
What is the SMILES notation for 1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine?
The canonical SMILES for 1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine is CCNC(CCCC1CCCO1)c1ccc(Cl)cc1Br.
What is the InChIKey of 1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine?
The InChIKey is NAJWKHZHDOJSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrClNO/c1-2-19-16(7-3-5-13-6-4-10-20-13)14-9-8-12(18)11-15(14)17/h8-9,11,13,16,19H,2-7,10H2,1H3.
What are the key properties of 1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine?
1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine has a molecular weight of 360.72 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-chlorophenyl)-N-ethyl-4-(oxolan-2-yl)butan-1-amine is sourced from PubChem (CID 107993679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).