N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine

C16H26ClNOS — CID 65135548

IUPACN-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCC(C)C)c1cc(Cl)ccc1OC
InChIInChI=1S/C16H26ClNOS/c1-5-8-18-15(11-20-10-12(2)3)14-9-13(17)6-7-16(14)19-4/h6-7,9,12,15,18H,5,8,10-11H2,1-4H3
InChIKeyAQSFXQOQMPVSEX-UHFFFAOYSA-N
MW315.91 g/mol
LogP4.78
Rot. Bonds9

About N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine

N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine (PubChem CID 65135548) has the molecular formula C16H26ClNOS and a molecular weight of 315.91 g/mol. Its IUPAC name is N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine.

Molecular Properties

Compound NameN-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
PubChem CID65135548
Molecular FormulaC16H26ClNOS
Molecular Weight315.91 g/mol
Exact Mass315.14
IUPAC NameN-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
SMILESCCCNC(CSCC(C)C)c1cc(Cl)ccc1OC
InChIInChI=1S/C16H26ClNOS/c1-5-8-18-15(11-20-10-12(2)3)14-9-13(17)6-7-16(14)19-4/h6-7,9,12,15,18H,5,8,10-11H2,1-4H3
InChIKeyAQSFXQOQMPVSEX-UHFFFAOYSA-N
XLogP4.78
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.91
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(5-chloro-2-methoxyphenyl)-3-methoxy-N-propylpropan-1-amine
CID 62789352
N-[1-(3-fluoro-4-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 65136905
1-(5-chloro-2-methoxyphenyl)-3-cyclopropyl-N-propylpropan-1-amine
CID 104995108
1-(5-chloro-2-methoxyphenyl)-2-N,2-N,2-trimethyl-1-N-propylpropane-1,2-diamine
CID 79053738
N-[1-(2-methoxy-3,4-dimethylphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine
CID 103433571
1-(5-chloro-2-methoxyphenyl)-N-propylprop-2-en-1-amine
CID 105000957
2-butan-2-ylsulfanyl-1-(5-chloro-2-methoxyphenyl)-N-methylethanamine
CID 65136022
N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methyltetrazol-5-yl)ethyl]propan-1-amine
CID 107065341
1-(2-methoxy-5-methylphenyl)-N-methyl-2-(2-methylpropylsulfanyl)ethanamine
CID 64610705
N-[(5-chlorofuran-2-yl)-(5-chloro-2-methoxyphenyl)methyl]propan-1-amine
CID 106684608
1-(5-chloro-2-methoxyphenyl)-N-ethyl-3-methylhexan-1-amine
CID 115845507
N-[(5-chloro-2-methoxyphenyl)-(2-methylthiophen-3-yl)methyl]propan-1-amine
CID 102840443

Frequently Asked Questions

What is the IUPAC name of N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The IUPAC name of N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine (CID 65135548) is N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine.
What is the SMILES notation for N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The canonical SMILES for N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine is CCCNC(CSCC(C)C)c1cc(Cl)ccc1OC.
What is the InChIKey of N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
The InChIKey is AQSFXQOQMPVSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26ClNOS/c1-5-8-18-15(11-20-10-12(2)3)14-9-13(17)6-7-16(14)19-4/h6-7,9,12,15,18H,5,8,10-11H2,1-4H3.
What are the key properties of N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine?
N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine has a molecular weight of 315.91 g/mol, XLogP of 4.78, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(5-chloro-2-methoxyphenyl)-2-(2-methylpropylsulfanyl)ethyl]propan-1-amine is sourced from PubChem (CID 65135548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).