(5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine

C12H16ClNO2S — CID 79963116

IUPAC(5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine
SMILESCOc1ccc(Cl)cc1C(N)C1CSCCO1
InChIInChI=1S/C12H16ClNO2S/c1-15-10-3-2-8(13)6-9(10)12(14)11-7-17-5-4-16-11/h2-3,6,11-12H,4-5,7,14H2,1H3
InChIKeyZHHFIANZYNJCLE-UHFFFAOYSA-N
MW273.78 g/mol
LogP2.48
Rot. Bonds3

About (5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine

(5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine (PubChem CID 79963116) has the molecular formula C12H16ClNO2S and a molecular weight of 273.78 g/mol. Its IUPAC name is (5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine.

Molecular Properties

Compound Name(5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine
PubChem CID79963116
Molecular FormulaC12H16ClNO2S
Molecular Weight273.78 g/mol
Exact Mass273.06
IUPAC Name(5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine
SMILESCOc1ccc(Cl)cc1C(N)C1CSCCO1
InChIInChI=1S/C12H16ClNO2S/c1-15-10-3-2-8(13)6-9(10)12(14)11-7-17-5-4-16-11/h2-3,6,11-12H,4-5,7,14H2,1H3
InChIKeyZHHFIANZYNJCLE-UHFFFAOYSA-N
XLogP2.48
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.78
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(S)-(5-chloro-2-methoxyphenyl)-(oxan-4-yl)methanamine
CID 171244638
(5-chloro-2-methoxyphenyl)-(3-methyl-1,4-dithian-2-yl)methanamine
CID 115386747
(2-chloro-5-fluorophenyl)-(1,4-oxathian-2-yl)methanamine
CID 105395270
(5-chloro-2-methoxyphenyl)-cycloheptylmethanamine
CID 65399712
(5-chloro-2-methoxyphenyl)-(2-ethyloxolan-3-yl)methanamine
CID 114104288
3-[amino-(5-chloro-2-methoxyphenyl)methyl]cyclobutan-1-amine
CID 116937310
(5-chloro-2-methoxyphenyl)-(2,2-dimethylcyclopropyl)methanamine
CID 107001396
1-(5-chloro-2-methoxyphenyl)-2-(1,3-dioxolan-2-yl)ethanol
CID 103547438
N-[(2,5-dimethoxyphenyl)-(1,4-oxathian-2-yl)methyl]ethanamine
CID 79963651
(1R)-1-(5-chloro-2-methoxyphenyl)-2,2-dimethylpropan-1-amine
CID 130039782
(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methanamine
CID 55116277
(1S)-1-(5-chloro-2-methoxyphenyl)ethanamine;hydrochloride
CID 171234656

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine?
The IUPAC name of (5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine (CID 79963116) is (5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine.
What is the SMILES notation for (5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine?
The canonical SMILES for (5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine is COc1ccc(Cl)cc1C(N)C1CSCCO1.
What is the InChIKey of (5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine?
The InChIKey is ZHHFIANZYNJCLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2S/c1-15-10-3-2-8(13)6-9(10)12(14)11-7-17-5-4-16-11/h2-3,6,11-12H,4-5,7,14H2,1H3.
What are the key properties of (5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine?
(5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine has a molecular weight of 273.78 g/mol, XLogP of 2.48, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-2-methoxyphenyl)-(1,4-oxathian-2-yl)methanamine is sourced from PubChem (CID 79963116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).