N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine

C15H22ClNOS — CID 105164486

IUPACN-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(OC)c1)C1(C)CCCS1
InChIInChI=1S/C15H22ClNOS/c1-4-17-14(15(2)8-5-9-19-15)11-6-7-12(16)13(10-11)18-3/h6-7,10,14,17H,4-5,8-9H2,1-3H3
InChIKeyNLXQBHYWNVTPHA-UHFFFAOYSA-N
MW299.87 g/mol
LogP4.28
Rot. Bonds5

About N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine

N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine (PubChem CID 105164486) has the molecular formula C15H22ClNOS and a molecular weight of 299.87 g/mol. Its IUPAC name is N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
PubChem CID105164486
Molecular FormulaC15H22ClNOS
Molecular Weight299.87 g/mol
Exact Mass299.11
IUPAC NameN-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
SMILESCCNC(c1ccc(Cl)c(OC)c1)C1(C)CCCS1
InChIInChI=1S/C15H22ClNOS/c1-4-17-14(15(2)8-5-9-19-15)11-6-7-12(16)13(10-11)18-3/h6-7,10,14,17H,4-5,8-9H2,1-3H3
InChIKeyNLXQBHYWNVTPHA-UHFFFAOYSA-N
XLogP4.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.87
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(4-methoxy-2,5-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 105179032
N-[(3-methoxy-2-pyridinyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 114054541
N-[(4-chloro-3-methoxyphenyl)-(1-methylcyclohexyl)methyl]propan-1-amine
CID 106830322
N-[(3-bromo-2,4-dimethoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine
CID 103524435
N-[(4-chloro-3-methoxyphenyl)-(2,2-dimethylcyclopentyl)methyl]ethanamine
CID 107189816
N-[(4-chloro-3-methoxyphenyl)-(1-methoxycyclobutyl)methyl]propan-1-amine
CID 116714786
1-(4-chloro-3-methoxyphenyl)-N-ethyl-2-(1-methoxycyclobutyl)ethanamine
CID 103559564
1-(4-chloro-3-methoxyphenyl)-N-ethyl-2-thiophen-3-ylethanamine
CID 105164504
N-[(3,4-dichlorophenyl)-(1-methoxycyclopentyl)methyl]ethanamine
CID 104611302
N-[(4-ethoxyphenyl)-(2-methylthiolan-2-yl)methyl]propan-1-amine
CID 105140867
[(3,4-dimethylphenyl)-(2-methylthiolan-2-yl)methyl]hydrazine
CID 105300299
N-[(2,5-dichloro-4-methoxyphenyl)-(1-methylcyclohexyl)methyl]ethanamine
CID 106827158

Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine?
The IUPAC name of N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine (CID 105164486) is N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine.
What is the SMILES notation for N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine?
The canonical SMILES for N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine is CCNC(c1ccc(Cl)c(OC)c1)C1(C)CCCS1.
What is the InChIKey of N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine?
The InChIKey is NLXQBHYWNVTPHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNOS/c1-4-17-14(15(2)8-5-9-19-15)11-6-7-12(16)13(10-11)18-3/h6-7,10,14,17H,4-5,8-9H2,1-3H3.
What are the key properties of N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine?
N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine has a molecular weight of 299.87 g/mol, XLogP of 4.28, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-methoxyphenyl)-(2-methylthiolan-2-yl)methyl]ethanamine is sourced from PubChem (CID 105164486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).