N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine

C18H22ClNS — CID 114864026

IUPACN-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1Sc1ccc(C)cc1C
InChIInChI=1S/C18H22ClNS/c1-4-9-20-12-15-6-7-16(19)11-18(15)21-17-8-5-13(2)10-14(17)3/h5-8,10-11,20H,4,9,12H2,1-3H3
InChIKeyMMVTWSSSORPKCH-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.61
Rot. Bonds6

About N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine

N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine (PubChem CID 114864026) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
PubChem CID114864026
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC NameN-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
SMILESCCCNCc1ccc(Cl)cc1Sc1ccc(C)cc1C
InChIInChI=1S/C18H22ClNS/c1-4-9-20-12-15-6-7-16(19)11-18(15)21-17-8-5-13(2)10-14(17)3/h5-8,10-11,20H,4,9,12H2,1-3H3
InChIKeyMMVTWSSSORPKCH-UHFFFAOYSA-N
XLogP5.61
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.61
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-[[4-bromo-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63805618
N-[[4-chloro-2-(2-chlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 114864012
N-[(4-chloro-2-propan-2-ylsulfanylphenyl)methyl]propan-1-amine
CID 114864462
N-[[2-(2,5-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806875
N-[(2-fluoro-5-methylphenyl)methyl]propan-1-amine
CID 61033992
N-[[5-chloro-2-(2-fluoro-5-methylphenyl)phenyl]methyl]propan-1-amine
CID 66159702
N-[[4-chloro-2-(2-chloro-4-methylphenoxy)phenyl]methyl]propan-1-amine
CID 114857168
4-[2-(2,4-dimethylphenyl)sulfanylphenyl]-N-propylbutan-1-amine
CID 166154080
5-chloro-N-methyl-N-(3-methylphenyl)-2-(propylaminomethyl)aniline
CID 114850483
4-amino-2-[5-chloro-2-(propylaminomethyl)phenyl]sulfanyl-1H-pyrimidin-6-one
CID 137005050
N-[[4-chloro-2-(2-methyloxolan-3-yl)sulfanylphenyl]methyl]propan-1-amine
CID 107761298
N-[[2-chloro-6-(2,5-dichlorophenyl)sulfanylphenyl]methyl]propan-1-amine
CID 63806289

Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine?
The IUPAC name of N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine (CID 114864026) is N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine?
The canonical SMILES for N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine is CCCNCc1ccc(Cl)cc1Sc1ccc(C)cc1C.
What is the InChIKey of N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine?
The InChIKey is MMVTWSSSORPKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-4-9-20-12-15-6-7-16(19)11-18(15)21-17-8-5-13(2)10-14(17)3/h5-8,10-11,20H,4,9,12H2,1-3H3.
What are the key properties of N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine?
N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine has a molecular weight of 319.90 g/mol, XLogP of 5.61, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(2,4-dimethylphenyl)sulfanylphenyl]methyl]propan-1-amine is sourced from PubChem (CID 114864026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).