4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline

C16H21ClN2S — CID 105173433

IUPAC4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline
SMILESCCCNC(c1ccc(N(C)C)cc1)c1ccc(Cl)s1
InChIInChI=1S/C16H21ClN2S/c1-4-11-18-16(14-9-10-15(17)20-14)12-5-7-13(8-6-12)19(2)3/h5-10,16,18H,4,11H2,1-3H3
InChIKeyCHBLXVRXHBLGQI-UHFFFAOYSA-N
MW308.88 g/mol
LogP4.56
Rot. Bonds6

About 4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline

4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline (PubChem CID 105173433) has the molecular formula C16H21ClN2S and a molecular weight of 308.88 g/mol. Its IUPAC name is 4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline
PubChem CID105173433
Molecular FormulaC16H21ClN2S
Molecular Weight308.88 g/mol
Exact Mass308.11
IUPAC Name4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline
SMILESCCCNC(c1ccc(N(C)C)cc1)c1ccc(Cl)s1
InChIInChI=1S/C16H21ClN2S/c1-4-11-18-16(14-9-10-15(17)20-14)12-5-7-13(8-6-12)19(2)3/h5-10,16,18H,4,11H2,1-3H3
InChIKeyCHBLXVRXHBLGQI-UHFFFAOYSA-N
XLogP4.56
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.88
LogP ≤ 54.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

4-[(4-chlorophenyl)-(propylamino)methyl]-N,N-dimethylaniline
CID 105076350
N-[(3-bromo-4-ethoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 104657731
N-[(5-chlorothiophen-2-yl)-(5-methyl-3-pyridinyl)methyl]propan-1-amine
CID 105022772
N-[(5-chlorothiophen-2-yl)-(cyclopenten-1-yl)methyl]propan-1-amine
CID 62276494
N-[(5-chlorothiophen-2-yl)-quinolin-7-ylmethyl]propan-1-amine
CID 105021397
N-[(4-butan-2-ylphenyl)-(5-chlorothiophen-2-yl)methyl]ethanamine
CID 63507930
N,N-dimethyl-4-[(3-methylthiophen-2-yl)-(propylamino)methyl]aniline
CID 105166487
5-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-1,3-dihydroindol-2-one
CID 62277062
N-[(2-chloro-4-methoxyphenyl)-(5-chlorothiophen-2-yl)methyl]propan-1-amine
CID 63503730
N-[(5-chlorothiophen-2-yl)-(3,4-dihydro-2H-pyran-6-yl)methyl]propan-1-amine
CID 102649361
N-[(3-chloro-4-iodophenyl)-(5-ethylthiophen-2-yl)methyl]propan-1-amine
CID 103220153
N,N-dimethyl-4-[(6-methyl-3-pyridinyl)-(propylamino)methyl]aniline
CID 105146242

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline (CID 105173433) is 4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline is CCCNC(c1ccc(N(C)C)cc1)c1ccc(Cl)s1.
What is the InChIKey of 4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline?
The InChIKey is CHBLXVRXHBLGQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2S/c1-4-11-18-16(14-9-10-15(17)20-14)12-5-7-13(8-6-12)19(2)3/h5-10,16,18H,4,11H2,1-3H3.
What are the key properties of 4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline?
4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline has a molecular weight of 308.88 g/mol, XLogP of 4.56, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chlorothiophen-2-yl)-(propylamino)methyl]-N,N-dimethylaniline is sourced from PubChem (CID 105173433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).