3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine

C11H16ClNS — CID 106437836

IUPAC3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
SMILESCC(=CCl)CNCc1cc(C)c(C)s1
InChIInChI=1S/C11H16ClNS/c1-8(5-12)6-13-7-11-4-9(2)10(3)14-11/h4-5,13H,6-7H2,1-3H3
InChIKeyXVCWBHZCCVCLQI-UHFFFAOYSA-N
MW229.78 g/mol
LogP3.60
Rot. Bonds4

About 3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine

3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine (PubChem CID 106437836) has the molecular formula C11H16ClNS and a molecular weight of 229.78 g/mol. Its IUPAC name is 3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine.

Molecular Properties

Compound Name3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
PubChem CID106437836
Molecular FormulaC11H16ClNS
Molecular Weight229.78 g/mol
Exact Mass229.07
IUPAC Name3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
SMILESCC(=CCl)CNCc1cc(C)c(C)s1
InChIInChI=1S/C11H16ClNS/c1-8(5-12)6-13-7-11-4-9(2)10(3)14-11/h4-5,13H,6-7H2,1-3H3
InChIKeyXVCWBHZCCVCLQI-UHFFFAOYSA-N
XLogP3.60
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.78
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
CID 65243483
2-[(4,5-dimethylthiophen-2-yl)methylamino]-N-ethylacetamide
CID 65244076
(Z)-3-chloro-2-methyl-N-(thiophen-2-ylmethyl)prop-2-en-1-amine
CID 106437449
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-fluoropropan-1-amine
CID 81105748
(2S)-1-[(4,5-dimethylthiophen-2-yl)methylamino]propan-2-ol
CID 106932207
N-[(4,5-dimethylthiophen-2-yl)methyl]-2,2,2-trifluoroethanamine
CID 65238850
N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylpropan-1-amine
CID 65238696
1-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-N,2-dimethylpropane-1,2-diamine
CID 65241400
N'-[(4,5-dimethylthiophen-2-yl)methyl]-N-prop-2-enylethane-1,2-diamine
CID 79280270
N-[(4,5-dimethylthiophen-2-yl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 65246641
N-cyclopropyl-2-[(4,5-dimethylthiophen-2-yl)methylamino]-N-ethylacetamide
CID 65244209
3-chloro-2-methyl-N-[(4-methyl-1,3-thiazol-2-yl)methyl]prop-2-en-1-amine
CID 106437542

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine?
The IUPAC name of 3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine (CID 106437836) is 3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine.
What is the SMILES notation for 3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine?
The canonical SMILES for 3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine is CC(=CCl)CNCc1cc(C)c(C)s1.
What is the InChIKey of 3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine?
The InChIKey is XVCWBHZCCVCLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16ClNS/c1-8(5-12)6-13-7-11-4-9(2)10(3)14-11/h4-5,13H,6-7H2,1-3H3.
What are the key properties of 3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine?
3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine has a molecular weight of 229.78 g/mol, XLogP of 3.60, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(4,5-dimethylthiophen-2-yl)methyl]-2-methylprop-2-en-1-amine is sourced from PubChem (CID 106437836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).