3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine

C13H20ClNO — CID 81019509

IUPAC3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine
SMILESCCNCCC(C)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H20ClNO/c1-4-15-8-7-10(2)12-9-11(14)5-6-13(12)16-3/h5-6,9-10,15H,4,7-8H2,1-3H3
InChIKeyJLQXMMTZSOWIDT-UHFFFAOYSA-N
MW241.76 g/mol
LogP3.45
Rot. Bonds6

About 3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine

3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine (PubChem CID 81019509) has the molecular formula C13H20ClNO and a molecular weight of 241.76 g/mol. Its IUPAC name is 3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine.

Molecular Properties

Compound Name3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine
PubChem CID81019509
Molecular FormulaC13H20ClNO
Molecular Weight241.76 g/mol
Exact Mass241.12
IUPAC Name3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine
SMILESCCNCCC(C)c1cc(Cl)ccc1OC
InChIInChI=1S/C13H20ClNO/c1-4-15-8-7-10(2)12-9-11(14)5-6-13(12)16-3/h5-6,9-10,15H,4,7-8H2,1-3H3
InChIKeyJLQXMMTZSOWIDT-UHFFFAOYSA-N
XLogP3.45
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.76
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-(4-bromobutan-2-yl)-4-chloro-1-methoxybenzene
CID 82093766
2-(1-bromopropan-2-yl)-4-chloro-1-methoxybenzene
CID 82091358
3-(5-chloro-2-methoxyphenyl)butanal
CID 83835315
1-(5-chloro-2-methoxyphenyl)-N-ethyl-2-methylpentan-1-amine
CID 104545976
1-(5-chloro-2-methoxyphenyl)-N-ethyl-2-methoxypropan-1-amine
CID 79616949
3-(2,5-dimethoxyphenyl)-N-(2-methylpropyl)butan-1-amine
CID 81016741
2-(1-bromobutyl)-4-chloro-1-methoxybenzene
CID 104546547
4-chloro-2-(1-chloro-2-methylpentyl)-1-methoxybenzene
CID 104546269
1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylhexan-1-amine
CID 115845507
(2S)-1-[1-(5-chloro-2-methoxyphenyl)ethylamino]propan-2-ol
CID 103906405
[1-(5-chloro-2-methoxyphenyl)-4-methylpentyl]hydrazine
CID 105207718
N-[(5-chloro-2-methoxyphenyl)methyl]-3-methylbutan-1-amine
CID 17206959

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine?
The IUPAC name of 3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine (CID 81019509) is 3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine.
What is the SMILES notation for 3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine?
The canonical SMILES for 3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine is CCNCCC(C)c1cc(Cl)ccc1OC.
What is the InChIKey of 3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine?
The InChIKey is JLQXMMTZSOWIDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClNO/c1-4-15-8-7-10(2)12-9-11(14)5-6-13(12)16-3/h5-6,9-10,15H,4,7-8H2,1-3H3.
What are the key properties of 3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine?
3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine has a molecular weight of 241.76 g/mol, XLogP of 3.45, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-methoxyphenyl)-N-ethylbutan-1-amine is sourced from PubChem (CID 81019509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).