N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine

C18H22ClNS — CID 66086625

IUPACN-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1cccc(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClNS/c1-3-10-20-18(15-7-5-8-16(19)12-15)13-21-17-9-4-6-14(2)11-17/h4-9,11-12,18,20H,3,10,13H2,1-2H3
InChIKeyFRLVQDTXEQGTOM-UHFFFAOYSA-N
MW319.90 g/mol
LogP5.48
Rot. Bonds7

About N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine

N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine (PubChem CID 66086625) has the molecular formula C18H22ClNS and a molecular weight of 319.90 g/mol. Its IUPAC name is N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine
PubChem CID66086625
Molecular FormulaC18H22ClNS
Molecular Weight319.90 g/mol
Exact Mass319.12
IUPAC NameN-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine
SMILESCCCNC(CSc1cccc(C)c1)c1cccc(Cl)c1
InChIInChI=1S/C18H22ClNS/c1-3-10-20-18(15-7-5-8-16(19)12-15)13-21-17-9-4-6-14(2)11-17/h4-9,11-12,18,20H,3,10,13H2,1-2H3
InChIKeyFRLVQDTXEQGTOM-UHFFFAOYSA-N
XLogP5.48
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.90
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[1-(2-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine
CID 66086433
1-(3-chlorophenyl)-2-(3-chlorophenyl)sulfanyl-N-ethylethanamine
CID 66148934
N-[1-(3-methylphenyl)-2-methylsulfanylethyl]propan-1-amine
CID 62693018
1-(3-chloro-4-methylphenyl)-N-ethyl-2-(3-methylphenyl)sulfanylethanamine
CID 107560395
2-(3-chlorophenyl)sulfanyl-N-ethyl-1-(4-methylphenyl)ethanamine
CID 64633518
N-ethyl-1-(3-fluorophenyl)-2-(3-methylphenyl)sulfanylethanamine
CID 66086617
N-[2-(3-chlorophenyl)sulfanyl-1-(3-fluoro-4-pyridinyl)ethyl]propan-1-amine
CID 104738384
3-[2-(3-chlorophenyl)sulfanyl-1-(propylamino)ethyl]pyridin-4-amine
CID 66148525
N-ethyl-2-(3-methylphenyl)sulfanyl-1-pyridin-3-ylethanamine
CID 66086423
N-ethyl-1-(3-methylphenyl)-2-phenylsulfanylethanamine
CID 64619202
1-(3-methylphenyl)sulfanyl-N-propylhexan-2-amine
CID 66086046
N-[1-(3,4-dichlorophenyl)-2-phenylsulfanylethyl]propan-1-amine
CID 65143250

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine?
The IUPAC name of N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine (CID 66086625) is N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine.
What is the SMILES notation for N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine?
The canonical SMILES for N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine is CCCNC(CSc1cccc(C)c1)c1cccc(Cl)c1.
What is the InChIKey of N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine?
The InChIKey is FRLVQDTXEQGTOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClNS/c1-3-10-20-18(15-7-5-8-16(19)12-15)13-21-17-9-4-6-14(2)11-17/h4-9,11-12,18,20H,3,10,13H2,1-2H3.
What are the key properties of N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine?
N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine has a molecular weight of 319.90 g/mol, XLogP of 5.48, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-chlorophenyl)-2-(3-methylphenyl)sulfanylethyl]propan-1-amine is sourced from PubChem (CID 66086625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).