N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine

C15H18ClNS — CID 114076924

IUPACN-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2ccsc2C)ccc1Cl
InChIInChI=1S/C15H18ClNS/c1-3-7-17-10-13-9-12(4-5-15(13)16)14-6-8-18-11(14)2/h4-6,8-9,17H,3,7,10H2,1-2H3
InChIKeyQUNVBKLBLVWCFR-UHFFFAOYSA-N
MW279.84 g/mol
LogP4.88
Rot. Bonds5

About N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine

N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine (PubChem CID 114076924) has the molecular formula C15H18ClNS and a molecular weight of 279.84 g/mol. Its IUPAC name is N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine
PubChem CID114076924
Molecular FormulaC15H18ClNS
Molecular Weight279.84 g/mol
Exact Mass279.08
IUPAC NameN-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine
SMILESCCCNCc1cc(-c2ccsc2C)ccc1Cl
InChIInChI=1S/C15H18ClNS/c1-3-7-17-10-13-9-12(4-5-15(13)16)14-6-8-18-11(14)2/h4-6,8-9,17H,3,7,10H2,1-2H3
InChIKeyQUNVBKLBLVWCFR-UHFFFAOYSA-N
XLogP4.88
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.84
LogP ≤ 54.88
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-[[2-chloro-4-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360597
N-[[2-fluoro-4-(2-methylthiophen-3-yl)phenyl]methyl]ethanamine
CID 102834443
N-[[4-chloro-2-(3-chloro-4-methylphenyl)phenyl]methyl]propan-1-amine
CID 115504137
N-[[5-chloro-2-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360564
N-[[2-fluoro-5-(2,4,5-trimethylphenyl)phenyl]methyl]propan-1-amine
CID 64984782
N-[[5-(2,4-dichlorophenyl)-2-methoxyphenyl]methyl]propan-1-amine
CID 63428118
N-[[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]methyl]propan-1-amine
CID 105350036
N-[[5-(2,5-difluorophenyl)-2-fluorophenyl]methyl]propan-1-amine
CID 61032745
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
N-[[5-(3,4-dimethylphenyl)-2-fluorophenyl]methyl]propan-1-amine
CID 63424801
N-[[4-(1-benzothiophen-7-yl)-2-fluorophenyl]methyl]propan-1-amine
CID 81128766
N-[[3-(3-chlorothiophen-2-yl)phenyl]methyl]propan-1-amine
CID 107360611

Frequently Asked Questions

What is the IUPAC name of N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine (CID 114076924) is N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine is CCCNCc1cc(-c2ccsc2C)ccc1Cl.
What is the InChIKey of N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine?
The InChIKey is QUNVBKLBLVWCFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClNS/c1-3-7-17-10-13-9-12(4-5-15(13)16)14-6-8-18-11(14)2/h4-6,8-9,17H,3,7,10H2,1-2H3.
What are the key properties of N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine?
N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine has a molecular weight of 279.84 g/mol, XLogP of 4.88, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-chloro-5-(2-methylthiophen-3-yl)phenyl]methyl]propan-1-amine is sourced from PubChem (CID 114076924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).