N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine

C14H15Cl2NS — CID 107360597

IUPACN-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2sccc2Cl)cc1Cl
InChIInChI=1S/C14H15Cl2NS/c1-2-6-17-9-11-4-3-10(8-13(11)16)14-12(15)5-7-18-14/h3-5,7-8,17H,2,6,9H2,1H3
InChIKeyHDFUHXUXINLEDJ-UHFFFAOYSA-N
MW300.25 g/mol
LogP5.22
Rot. Bonds5

About N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine

N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine (PubChem CID 107360597) has the molecular formula C14H15Cl2NS and a molecular weight of 300.25 g/mol. Its IUPAC name is N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
PubChem CID107360597
Molecular FormulaC14H15Cl2NS
Molecular Weight300.25 g/mol
Exact Mass299.03
IUPAC NameN-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(-c2sccc2Cl)cc1Cl
InChIInChI=1S/C14H15Cl2NS/c1-2-6-17-9-11-4-3-10(8-13(11)16)14-12(15)5-7-18-14/h3-5,7-8,17H,2,6,9H2,1H3
InChIKeyHDFUHXUXINLEDJ-UHFFFAOYSA-N
XLogP5.22
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500300.25
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[[3-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360611
N-[[5-chloro-2-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360564
N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
CID 105350036
N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine
CID 114076924
N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine
CID 115504137
N-[[2-(3-bromothiophen-2-yl)-4-fluorophenyl]methyl]propan-1-amine
CID 114060312
3-chloro-N,N-dimethyl-4-(propylaminomethyl)benzenesulfonamide
CID 107091188
N-[[2-chloro-4-(3-propylphenyl)phenyl]methyl]ethanamine
CID 116545338
3-chloro-N-ethyl-N-propan-2-yl-4-(propylaminomethyl)aniline
CID 114064614
N-[(2,4-dichlorophenyl)methyl]pentan-1-amine
CID 4716694
N-[[4-bromo-2-(1,3-thiazol-2-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63814516
N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine
CID 81128766

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine (CID 107360597) is N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine is CCCNCc1ccc(-c2sccc2Cl)cc1Cl.
What is the InChIKey of N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine?
The InChIKey is HDFUHXUXINLEDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15Cl2NS/c1-2-6-17-9-11-4-3-10(8-13(11)16)14-12(15)5-7-18-14/h3-5,7-8,17H,2,6,9H2,1H3.
What are the key properties of N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine?
N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine has a molecular weight of 300.25 g/mol, XLogP of 5.22, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 107360597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).