4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine

C11H18ClNOS — CID 106152449

IUPAC4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine
SMILESCOCC(CCCl)NCCc1ccsc1
InChIInChI=1S/C11H18ClNOS/c1-14-8-11(2-5-12)13-6-3-10-4-7-15-9-10/h4,7,9,11,13H,2-3,5-6,8H2,1H3
InChIKeySGLOFSDAXQOVPA-UHFFFAOYSA-N
MW247.79 g/mol
LogP2.52
Rot. Bonds8

About 4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine

4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine (PubChem CID 106152449) has the molecular formula C11H18ClNOS and a molecular weight of 247.79 g/mol. Its IUPAC name is 4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine.

Molecular Properties

Compound Name4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine
PubChem CID106152449
Molecular FormulaC11H18ClNOS
Molecular Weight247.79 g/mol
Exact Mass247.08
IUPAC Name4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine
SMILESCOCC(CCCl)NCCc1ccsc1
InChIInChI=1S/C11H18ClNOS/c1-14-8-11(2-5-12)13-6-3-10-4-7-15-9-10/h4,7,9,11,13H,2-3,5-6,8H2,1H3
InChIKeySGLOFSDAXQOVPA-UHFFFAOYSA-N
XLogP2.52
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.79
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-1-methoxy-N-(2-thiophen-2-ylethyl)butan-2-amine
CID 106152704
1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine
CID 106353903
1-methoxy-N-methyl-4-thiophen-3-ylbutan-2-amine
CID 62319829
4-chloro-1-methoxy-N-(4-phenylbutyl)butan-2-amine
CID 114150757
N-ethyl-1-methoxy-3-thiophen-3-ylpropan-2-amine
CID 62604477
1-methoxy-N-[2-(thiophen-3-ylmethylsulfanyl)ethyl]butan-2-amine
CID 115712680
N-benzyl-4-chloro-1-methoxybutan-2-amine
CID 106152824
2-amino-3-methoxy-N-(2-thiophen-3-ylethyl)propanamide;hydrochloride
CID 120985605
1-phenyl-N-(2-thiophen-3-ylethyl)butan-2-amine
CID 79007875
4-chloro-1-methoxy-N-[2-(2-methoxyethoxy)ethyl]butan-2-amine
CID 106152336
N-[2-(4-methylpentoxy)ethyl]-2-thiophen-3-ylethanamine
CID 62598298
N-propyl-1-thiophen-3-ylheptan-3-amine
CID 79411760

Frequently Asked Questions

What is the IUPAC name of 4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine?
The IUPAC name of 4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine (CID 106152449) is 4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine.
What is the SMILES notation for 4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine?
The canonical SMILES for 4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine is COCC(CCCl)NCCc1ccsc1.
What is the InChIKey of 4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine?
The InChIKey is SGLOFSDAXQOVPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18ClNOS/c1-14-8-11(2-5-12)13-6-3-10-4-7-15-9-10/h4,7,9,11,13H,2-3,5-6,8H2,1H3.
What are the key properties of 4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine?
4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine has a molecular weight of 247.79 g/mol, XLogP of 2.52, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine is sourced from PubChem (CID 106152449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).