N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine

C15H22ClNOS — CID 107761298

IUPACN-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1SC1CCOC1C
InChIInChI=1S/C15H22ClNOS/c1-3-7-17-10-12-4-5-13(16)9-15(12)19-14-6-8-18-11(14)2/h4-5,9,11,14,17H,3,6-8,10H2,1-2H3
InChIKeySTVJSUVCFVGYMM-UHFFFAOYSA-N
MW299.87 g/mol
LogP4.11
Rot. Bonds6

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

N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 107761298) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID107761298
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC NameN-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1SC1CCOC1C
InChIInChI=1S/C15H22ClNOS/c1-3-7-17-10-12-4-5-13(16)9-15(12)19-14-6-8-18-11(14)2/h4-5,9,11,14,17H,3,6-8,10H2,1-2H3
InChIKeySTVJSUVCFVGYMM-UHFFFAOYSA-N
XLogP4.11
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]propan-2-amine
CID 107762315
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462
N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864026
N-[1-[3-bromo-4-(2-methyloxolan-3-yl)sulfanylphenyl]ethyl]propan-1-amine
CID 107750535
N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864012
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 103499433
N-[[4-chloro-2-(2,6-dimethylthiomorpholin-4-yl)phenyl]methyl]propan-1-amine
CID 114851609
N-[[4-bromo-2-(oxan-4-ylsulfanyl)phenyl]methyl]propan-1-amine
CID 63813623
2-methyl-N-[[2-methyl-4-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine
CID 107761312
5-chloro-N-cyclopentyl-N-methyl-2-(propylaminomethyl)aniline
CID 114847949
N-[[4-chloro-2-(3-methylpiperidin-1-yl)phenyl]methyl]propan-1-amine
CID 114847307
1-[4-chloro-2-(oxetan-3-ylsulfanyl)phenyl]-N-methylmethanamine
CID 114865006

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine (CID 107761298) is N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)cc1SC1CCOC1C.
What is the InChIKey of N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is STVJSUVCFVGYMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS/c1-3-7-17-10-12-4-5-13(16)9-15(12)19-14-6-8-18-11(14)2/h4-5,9,11,14,17H,3,6-8,10H2,1-2H3.
What are the key properties of N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine?
N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 299.87 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 107761298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).