N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine

C16H20ClNS — CID 114333254

IUPACN-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine
SMILESCC(NCCCCc1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C16H20ClNS/c1-13(15-10-11-16(17)19-15)18-12-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,10-11,13,18H,5-6,9,12H2,1H3
InChIKeyLPUGFOMUYWJVIG-UHFFFAOYSA-N
MW293.86 g/mol
LogP5.07
Rot. Bonds7

About N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine

N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine (PubChem CID 114333254) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine.

Molecular Properties

Compound NameN-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine
PubChem CID114333254
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC NameN-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine
SMILESCC(NCCCCc1ccccc1)c1ccc(Cl)s1
InChIInChI=1S/C16H20ClNS/c1-13(15-10-11-16(17)19-15)18-12-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,10-11,13,18H,5-6,9,12H2,1H3
InChIKeyLPUGFOMUYWJVIG-UHFFFAOYSA-N
XLogP5.07
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500293.86
LogP ≤ 55.07
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

5-[1-(5-chlorothiophen-2-yl)ethylamino]pentanoic acid
CID 103243977
N-[1-(5-chlorothiophen-2-yl)ethyl]-3-methylsulfanylpropan-1-amine
CID 43432672
1-(5-chlorothiophen-2-yl)-N-(2-fluoroethyl)ethanamine
CID 80696138
2-[1-(5-chlorothiophen-2-yl)ethylamino]ethanol
CID 43439192
N'-[1-(5-chlorothiophen-2-yl)ethyl]ethane-1,2-diamine
CID 60887972
1-(5-chlorothiophen-2-yl)-4-phenylbutan-1-ol
CID 65149922
N-[1-(5-chlorothiophen-2-yl)ethyl]-3,3-dimethylbutan-1-amine
CID 61469472
3-[[(1S)-1-(5-chlorothiophen-2-yl)ethyl]amino]-N-methylpropane-1-sulfonamide
CID 97353451
N-[1-(4-methylphenyl)ethyl]-4-phenylbutan-1-amine
CID 114333277
4-[1-(5-chlorothiophen-2-yl)ethylamino]-N'-hydroxybutanimidamide
CID 77032296
N-[1-(furan-2-yl)ethyl]-4-phenylbutan-1-amine
CID 115708089
4-chloro-3-methyl-N-(4-phenylbutyl)butan-2-amine
CID 114334751

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine?
The IUPAC name of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine (CID 114333254) is N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine.
What is the SMILES notation for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine?
The canonical SMILES for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine is CC(NCCCCc1ccccc1)c1ccc(Cl)s1.
What is the InChIKey of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine?
The InChIKey is LPUGFOMUYWJVIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS/c1-13(15-10-11-16(17)19-15)18-12-6-5-9-14-7-3-2-4-8-14/h2-4,7-8,10-11,13,18H,5-6,9,12H2,1H3.
What are the key properties of N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine?
N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine has a molecular weight of 293.86 g/mol, XLogP of 5.07, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chlorothiophen-2-yl)ethyl]-4-phenylbutan-1-amine is sourced from PubChem (CID 114333254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).