1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine

C14H14Cl3NS — CID 78943901

IUPAC1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine
SMILESCC(Cc1ccsc1)NCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H14Cl3NS/c1-9(6-10-4-5-19-8-10)18-7-11-12(15)2-3-13(16)14(11)17/h2-5,8-9,18H,6-7H2,1H3
InChIKeyBGZPLYHXTXBMBD-UHFFFAOYSA-N
MW334.70 g/mol
LogP5.43
Rot. Bonds5

About 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine

1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine (PubChem CID 78943901) has the molecular formula C14H14Cl3NS and a molecular weight of 334.70 g/mol. Its IUPAC name is 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine
PubChem CID78943901
Molecular FormulaC14H14Cl3NS
Molecular Weight334.70 g/mol
Exact Mass332.99
IUPAC Name1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine
SMILESCC(Cc1ccsc1)NCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H14Cl3NS/c1-9(6-10-4-5-19-8-10)18-7-11-12(15)2-3-13(16)14(11)17/h2-5,8-9,18H,6-7H2,1H3
InChIKeyBGZPLYHXTXBMBD-UHFFFAOYSA-N
XLogP5.43
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500334.70
LogP ≤ 55.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

N-[(2-chloro-6-fluorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 54952882
N-[(2,5-dichlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 65316175
1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]methanamine
CID 78922167
N-[(3-chlorophenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61222821
3-chloro-4-[(1-thiophen-3-ylpropan-2-ylamino)methyl]benzonitrile
CID 102664253
N-[(3-chloro-1-benzothiophen-2-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 63455663
1-thiophen-3-yl-N-(thiophen-2-ylmethyl)propan-2-amine
CID 61222092
N-[(3,4-dimethylphenyl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61223934
N-(thiophen-3-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 63247881
N-(2-fluoroethyl)-1-thiophen-3-ylpropan-2-amine
CID 80694035
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-1-thiophen-3-ylpropan-2-amine
CID 61473177
1-chloro-N-(thiophen-3-ylmethyl)propan-2-amine
CID 65025507

Frequently Asked Questions

What is the IUPAC name of 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine?
The IUPAC name of 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine (CID 78943901) is 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine.
What is the SMILES notation for 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine?
The canonical SMILES for 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine is CC(Cc1ccsc1)NCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine?
The InChIKey is BGZPLYHXTXBMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3NS/c1-9(6-10-4-5-19-8-10)18-7-11-12(15)2-3-13(16)14(11)17/h2-5,8-9,18H,6-7H2,1H3.
What are the key properties of 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine?
1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine has a molecular weight of 334.70 g/mol, XLogP of 5.43, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-thiophen-3-yl-N-[(2,3,6-trichlorophenyl)methyl]propan-2-amine is sourced from PubChem (CID 78943901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).