1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine

C12H20ClNS — CID 106353903

IUPAC1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine
SMILESCC(C)C(CCCl)NCCc1ccsc1
InChIInChI=1S/C12H20ClNS/c1-10(2)12(3-6-13)14-7-4-11-5-8-15-9-11/h5,8-10,12,14H,3-4,6-7H2,1-2H3
InChIKeyCQKUVBVMISSKNN-UHFFFAOYSA-N
MW245.82 g/mol
LogP3.53
Rot. Bonds7

About 1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine

1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine (PubChem CID 106353903) has the molecular formula C12H20ClNS and a molecular weight of 245.82 g/mol. Its IUPAC name is 1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine.

Molecular Properties

Compound Name1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine
PubChem CID106353903
Molecular FormulaC12H20ClNS
Molecular Weight245.82 g/mol
Exact Mass245.10
IUPAC Name1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine
SMILESCC(C)C(CCCl)NCCc1ccsc1
InChIInChI=1S/C12H20ClNS/c1-10(2)12(3-6-13)14-7-4-11-5-8-15-9-11/h5,8-10,12,14H,3-4,6-7H2,1-2H3
InChIKeyCQKUVBVMISSKNN-UHFFFAOYSA-N
XLogP3.53
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.82
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(2S)-3-methyl-2-(2-thiophen-3-ylethylamino)butan-1-ol
CID 79249026
4-chloro-1-methoxy-N-(2-thiophen-3-ylethyl)butan-2-amine
CID 106152449
3-(2-thiophen-3-ylethylamino)butanenitrile
CID 61474150
4-[3-(2-thiophen-3-ylethylamino)butyl]phenol
CID 61475292
N-(2-thiophen-3-ylethyl)hex-5-en-2-amine
CID 104581649
4-[1-(2-thiophen-3-ylethylamino)ethyl]phenol
CID 54953254
6-methyl-N-(2-thiophen-3-ylethyl)hept-5-en-2-amine
CID 115708370
(1R)-1-(2-methylphenyl)-N-(2-thiophen-3-ylethyl)ethanamine
CID 81375407
N-benzhydryl-2-thiophen-3-ylethanamine
CID 61474886
1-(5-methylfuran-2-yl)-N-(2-thiophen-3-ylethyl)ethanamine
CID 61474918
2-methyl-N-(2-thiophen-3-ylethyl)butan-1-amine
CID 61474890
1-(3-bromothiophen-2-yl)-N-(2-thiophen-3-ylethyl)ethanamine
CID 61474936

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine?
The IUPAC name of 1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine (CID 106353903) is 1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine.
What is the SMILES notation for 1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine?
The canonical SMILES for 1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine is CC(C)C(CCCl)NCCc1ccsc1.
What is the InChIKey of 1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine?
The InChIKey is CQKUVBVMISSKNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20ClNS/c1-10(2)12(3-6-13)14-7-4-11-5-8-15-9-11/h5,8-10,12,14H,3-4,6-7H2,1-2H3.
What are the key properties of 1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine?
1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine has a molecular weight of 245.82 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-methyl-N-(2-thiophen-3-ylethyl)pentan-3-amine is sourced from PubChem (CID 106353903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).