N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine

C14H14Cl3NS — CID 80529364

IUPACN-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)ccc1Cl)c1sccc1Cl
InChIInChI=1S/C14H14Cl3NS/c1-2-6-18-13(14-12(17)5-7-19-14)10-8-9(15)3-4-11(10)16/h3-5,7-8,13,18H,2,6H2,1H3
InChIKeyPLBXOTPSGIQQGU-UHFFFAOYSA-N
MW334.70 g/mol
LogP5.80
Rot. Bonds5

About N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine

N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine (PubChem CID 80529364) has the molecular formula C14H14Cl3NS and a molecular weight of 334.70 g/mol. Its IUPAC name is N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine.

Molecular Properties

Compound NameN-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
PubChem CID80529364
Molecular FormulaC14H14Cl3NS
Molecular Weight334.70 g/mol
Exact Mass332.99
IUPAC NameN-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine
SMILESCCCNC(c1cc(Cl)ccc1Cl)c1sccc1Cl
InChIInChI=1S/C14H14Cl3NS/c1-2-6-18-13(14-12(17)5-7-19-14)10-8-9(15)3-4-11(10)16/h3-5,7-8,13,18H,2,6H2,1H3
InChIKeyPLBXOTPSGIQQGU-UHFFFAOYSA-N
XLogP5.80
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 ≤ 55.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[bis(2,5-dichlorophenyl)methyl]propan-1-amine
CID 43497710
N-[(2-chloro-3-fluorophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 81453511
N-[(2-bromophenyl)-(3-chlorothiophen-2-yl)methyl]propan-1-amine
CID 80529530
N-[(2,5-dichlorophenyl)-(3-ethylthiophen-2-yl)methyl]ethanamine
CID 79985462
N-[(2-chloro-5-fluorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 105397398
N-[(3-chlorothiophen-2-yl)-phenylmethyl]propan-1-amine
CID 80529572
N-[(3-chlorothiophen-2-yl)-(5-fluoro-2-methoxyphenyl)methyl]propan-1-amine
CID 80645045
N-[(3-chlorothiophen-2-yl)-(2,4,6-trimethylphenyl)methyl]propan-1-amine
CID 80529576
N-[(3-chlorothiophen-2-yl)-(2-fluoro-3-methylphenyl)methyl]propan-1-amine
CID 81477482
N-[(3-chlorothiophen-2-yl)-(4-methoxy-2,5-dimethylphenyl)methyl]propan-1-amine
CID 105032918
N-[(3-chlorothiophen-2-yl)-thiophen-3-ylmethyl]propan-1-amine
CID 80529345
N-[(3-chlorophenyl)-(2,5-dichlorophenyl)methyl]propan-1-amine
CID 43497693

Frequently Asked Questions

What is the IUPAC name of N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine?
The IUPAC name of N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine (CID 80529364) is N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine.
What is the SMILES notation for N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine?
The canonical SMILES for N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine is CCCNC(c1cc(Cl)ccc1Cl)c1sccc1Cl.
What is the InChIKey of N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine?
The InChIKey is PLBXOTPSGIQQGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14Cl3NS/c1-2-6-18-13(14-12(17)5-7-19-14)10-8-9(15)3-4-11(10)16/h3-5,7-8,13,18H,2,6H2,1H3.
What are the key properties of N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine?
N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine has a molecular weight of 334.70 g/mol, XLogP of 5.80, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-chlorothiophen-2-yl)-(2,5-dichlorophenyl)methyl]propan-1-amine is sourced from PubChem (CID 80529364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).