3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline

C16H20ClNS — CID 113397854

IUPAC3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline
SMILESCCc1ccc(CNc2cccc(CCCCl)c2)s1
InChIInChI=1S/C16H20ClNS/c1-2-15-8-9-16(19-15)12-18-14-7-3-5-13(11-14)6-4-10-17/h3,5,7-9,11,18H,2,4,6,10,12H2,1H3
InChIKeyZQMRHDLSACXMHA-UHFFFAOYSA-N
MW293.86 g/mol
LogP5.09
Rot. Bonds7

About 3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline

3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline (PubChem CID 113397854) has the molecular formula C16H20ClNS and a molecular weight of 293.86 g/mol. Its IUPAC name is 3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline.

Molecular Properties

Compound Name3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline
PubChem CID113397854
Molecular FormulaC16H20ClNS
Molecular Weight293.86 g/mol
Exact Mass293.10
IUPAC Name3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline
SMILESCCc1ccc(CNc2cccc(CCCCl)c2)s1
InChIInChI=1S/C16H20ClNS/c1-2-15-8-9-16(19-15)12-18-14-7-3-5-13(11-14)6-4-10-17/h3,5,7-9,11,18H,2,4,6,10,12H2,1H3
InChIKeyZQMRHDLSACXMHA-UHFFFAOYSA-N
XLogP5.09
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 ≤ 55.09
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

N-[(5-ethylthiophen-2-yl)methyl]-3-propoxyaniline
CID 62345185
4-(chloromethyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 65025343
2-[5-[(3-ethylanilino)methyl]thiophen-2-yl]acetic acid
CID 82894842
N-[(5-ethylthiophen-2-yl)methyl]-3-(1,2,4-triazol-1-ylmethyl)aniline
CID 62345734
N-[(5-ethylthiophen-2-yl)methyl]-3-(1H-pyrazol-5-yl)aniline
CID 62346092
3-[3-[(5-ethylthiophen-2-yl)methylamino]propyl]aniline
CID 106012145
N-[(4-chloro-3-fluorophenyl)methyl]-3-(3-chloropropyl)aniline
CID 107887554
3-(3-chloropropyl)-N-(4-methoxybutyl)aniline
CID 104649803
2-[3-[(5-ethylthiophen-2-yl)methylamino]phenoxy]-N-methylacetamide
CID 62345183
2,6-dichloro-N-[(5-ethylthiophen-2-yl)methyl]aniline
CID 65467227
N-[[5-(aminomethyl)thiophen-2-yl]methyl]-3-chloroaniline
CID 174725828
3-(3-chloropropyl)-N-pentan-2-ylaniline
CID 107887553

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline?
The IUPAC name of 3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline (CID 113397854) is 3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline.
What is the SMILES notation for 3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline?
The canonical SMILES for 3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline is CCc1ccc(CNc2cccc(CCCCl)c2)s1.
What is the InChIKey of 3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline?
The InChIKey is ZQMRHDLSACXMHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClNS/c1-2-15-8-9-16(19-15)12-18-14-7-3-5-13(11-14)6-4-10-17/h3,5,7-9,11,18H,2,4,6,10,12H2,1H3.
What are the key properties of 3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline?
3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline has a molecular weight of 293.86 g/mol, XLogP of 5.09, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloropropyl)-N-[(5-ethylthiophen-2-yl)methyl]aniline is sourced from PubChem (CID 113397854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).