N-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine

C17H22ClNS — CID 79976161

IUPACN-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1)c1sccc1CC
InChIInChI=1S/C17H22ClNS/c1-3-10-19-16(17-14(4-2)9-11-20-17)12-13-5-7-15(18)8-6-13/h5-9,11,16,19H,3-4,10,12H2,1-2H3
InChIKeyQVQAUCLWXKDPOF-UHFFFAOYSA-N
MW307.89 g/mol
LogP5.25
Rot. Bonds7

About N-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine

N-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine (PubChem CID 79976161) has the molecular formula C17H22ClNS and a molecular weight of 307.89 g/mol. Its IUPAC name is N-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine
PubChem CID79976161
Molecular FormulaC17H22ClNS
Molecular Weight307.89 g/mol
Exact Mass307.12
IUPAC NameN-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine
SMILESCCCNC(Cc1ccc(Cl)cc1)c1sccc1CC
InChIInChI=1S/C17H22ClNS/c1-3-10-19-16(17-14(4-2)9-11-20-17)12-13-5-7-15(18)8-6-13/h5-9,11,16,19H,3-4,10,12H2,1-2H3
InChIKeyQVQAUCLWXKDPOF-UHFFFAOYSA-N
XLogP5.25
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500307.89
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[2-(5-ethyl-2-pyridinyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 105014658
N-[1-(3-chlorothiophen-2-yl)-2-(4-methoxyphenyl)ethyl]propan-1-amine
CID 80529320
N-[2-cyclopropyl-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine
CID 104986473
N-[1-(3-methylthiophen-2-yl)-2-(4-propan-2-ylphenyl)ethyl]propan-1-amine
CID 115844177
N-[1-(3-chlorothiophen-2-yl)-2-thiophen-3-ylethyl]propan-1-amine
CID 80645193
N-[2-(3-chloro-4-fluorophenyl)-1-(3-methoxythiophen-2-yl)ethyl]propan-1-amine
CID 103043241
N-[1-(3-bromothiophen-2-yl)-2-(3-chlorophenyl)ethyl]propan-1-amine
CID 63796209
[1-(3-ethylthiophen-2-yl)-2-(4-iodophenyl)ethyl]hydrazine
CID 105310241
N-[1-(3-bromothiophen-2-yl)-2-(5-chloro-2-fluorophenyl)ethyl]propan-1-amine
CID 103052896
N-[1-(5-chloro-2-fluorophenyl)-2-(4-chlorophenyl)ethyl]propan-1-amine
CID 63527400
N-[1-(3-chlorothiophen-2-yl)-2-(5-ethyl-2-pyridinyl)ethyl]propan-1-amine
CID 105014714
N-ethyl-1-(3-ethylthiophen-2-yl)propan-1-amine
CID 114979794

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine?
The IUPAC name of N-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine (CID 79976161) is N-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine.
What is the SMILES notation for N-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine?
The canonical SMILES for N-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine is CCCNC(Cc1ccc(Cl)cc1)c1sccc1CC.
What is the InChIKey of N-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine?
The InChIKey is QVQAUCLWXKDPOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNS/c1-3-10-19-16(17-14(4-2)9-11-20-17)12-13-5-7-15(18)8-6-13/h5-9,11,16,19H,3-4,10,12H2,1-2H3.
What are the key properties of N-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine?
N-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine has a molecular weight of 307.89 g/mol, XLogP of 5.25, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-chlorophenyl)-1-(3-ethylthiophen-2-yl)ethyl]propan-1-amine is sourced from PubChem (CID 79976161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).