1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine

C13H22ClNS — CID 65025603

IUPAC1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine
SMILESCCc1ccc(CNC(CCl)CC(C)C)s1
InChIInChI=1S/C13H22ClNS/c1-4-12-5-6-13(16-12)9-15-11(8-14)7-10(2)3/h5-6,10-11,15H,4,7-9H2,1-3H3
InChIKeyOSNPEMACMFECAV-UHFFFAOYSA-N
MW259.85 g/mol
LogP4.05
Rot. Bonds7

About 1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine

1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine (PubChem CID 65025603) has the molecular formula C13H22ClNS and a molecular weight of 259.85 g/mol. Its IUPAC name is 1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine.

Molecular Properties

Compound Name1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine
PubChem CID65025603
Molecular FormulaC13H22ClNS
Molecular Weight259.85 g/mol
Exact Mass259.12
IUPAC Name1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine
SMILESCCc1ccc(CNC(CCl)CC(C)C)s1
InChIInChI=1S/C13H22ClNS/c1-4-12-5-6-13(16-12)9-15-11(8-14)7-10(2)3/h5-6,10-11,15H,4,7-9H2,1-3H3
InChIKeyOSNPEMACMFECAV-UHFFFAOYSA-N
XLogP4.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.85
LogP ≤ 54.05
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

2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol
CID 65312373
N-[(5-ethylthiophen-2-yl)methyl]-2-methylpentan-3-amine
CID 61469407
4-[1-[(5-ethylthiophen-2-yl)methylamino]ethyl]phenol
CID 114136812
(2S)-2-[(5-ethylthiophen-2-yl)methylamino]propanoic acid
CID 83194211
N-[(5-ethylthiophen-2-yl)methyl]-1-phenylpropan-1-amine
CID 62305737
1-(4-ethoxyphenyl)-N-[(5-ethylthiophen-2-yl)methyl]ethanamine
CID 62345553
(1S)-1-cyclopentyl-N-[(5-ethylthiophen-2-yl)methyl]ethanamine
CID 81386418
2,5-diethylthiophene
CID 521294
N-[(5-ethylthiophen-2-yl)methyl]-1-thiophen-2-ylethanamine
CID 43534521
N-[(5-ethylthiophen-2-yl)methyl]-1-pyrazin-2-ylethanamine
CID 113260200
1-(5-ethyl-1,3-thiazol-2-yl)-N-[(5-ethylthiophen-2-yl)methyl]ethanamine
CID 112696852
(1S)-N-[(5-ethylthiophen-2-yl)methyl]-1-(2-methylphenyl)ethanamine
CID 81375029

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine?
The IUPAC name of 1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine (CID 65025603) is 1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine.
What is the SMILES notation for 1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine?
The canonical SMILES for 1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine is CCc1ccc(CNC(CCl)CC(C)C)s1.
What is the InChIKey of 1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine?
The InChIKey is OSNPEMACMFECAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22ClNS/c1-4-12-5-6-13(16-12)9-15-11(8-14)7-10(2)3/h5-6,10-11,15H,4,7-9H2,1-3H3.
What are the key properties of 1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine?
1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine has a molecular weight of 259.85 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(5-ethylthiophen-2-yl)methyl]-4-methylpentan-2-amine is sourced from PubChem (CID 65025603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).