1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride

C16H22ClNO2S — CID 15945636

IUPAC1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride
SMILESCOc1ccccc1Sc1ccccc1CC(C)N.Cl.O
InChIInChI=1S/C16H19NOS.ClH.H2O/c1-12(17)11-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18-2;;/h3-10,12H,11,17H2,1-2H3;1H;1H2
InChIKeyAIQJSDKTKJSEGY-UHFFFAOYSA-N
MW327.88 g/mol
LogP3.33
Rot. Bonds5

About 1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride

1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride (PubChem CID 15945636) has the molecular formula C16H22ClNO2S and a molecular weight of 327.88 g/mol. Its IUPAC name is 1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride.

Molecular Properties

Compound Name1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride
PubChem CID15945636
Molecular FormulaC16H22ClNO2S
Molecular Weight327.88 g/mol
Exact Mass327.11
IUPAC Name1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride
SMILESCOc1ccccc1Sc1ccccc1CC(C)N.Cl.O
InChIInChI=1S/C16H19NOS.ClH.H2O/c1-12(17)11-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18-2;;/h3-10,12H,11,17H2,1-2H3;1H;1H2
InChIKeyAIQJSDKTKJSEGY-UHFFFAOYSA-N
XLogP3.33
TPSA66.75 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.88
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

Dibenzo(b,e)thiepin-11-methanamine, 6,11-dihydro-4-methoxy-, hydrochloride
CID 54863
Benzeneethanamine, 2-((2-methoxyphenyl)thio)-alpha-methyl-, hydrochloride
CID 3075822
Benzeneethanamine, 2-((4-methoxyphenyl)thio)-alpha-methyl-, hydrochloride
CID 3075824
Benzeneethanamine, 2-((3,4-dimethoxyphenyl)thio)-alpha-methyl-, hydrochloride
CID 3075826
Benzeneethanamine, 2-((2-methoxyphenyl)thio)-N,alpha-dimethyl-, ethanedioate (1:1)
CID 3075828
Benzeneethanamine, 2-((4-methoxyphenyl)thio)-N,alpha-dimethyl-, hydrochloride
CID 3075830
Benzeneethanamine, 2-((2-methoxyphenyl)thio)-N,N,alpha-trimethyl-, hydrochloride
CID 3075834
Phenol, 2-((2-(2-aminopropyl)phenyl)thio)-, hydrochloride
CID 3075840
Benzenemethanamine, N,N-dimethyl-2-((2-methoxyphenyl)thio)-, hydrochloride
CID 3080281
Benzenemethanamine, 2-((2-methoxyphenyl)thio)-, hydrochloride
CID 3080296
Benzenemethanamine, 2-((3-methoxyphenyl)thio)-, hydrochloride
CID 3080298
Benzenemethanamine, 2-((4-methoxyphenyl)thio)-, hydrochloride
CID 3080299

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride?
The IUPAC name of 1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride (CID 15945636) is 1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride.
What is the SMILES notation for 1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride?
The canonical SMILES for 1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride is COc1ccccc1Sc1ccccc1CC(C)N.Cl.O.
What is the InChIKey of 1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride?
The InChIKey is AIQJSDKTKJSEGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS.ClH.H2O/c1-12(17)11-13-7-3-5-9-15(13)19-16-10-6-4-8-14(16)18-2;;/h3-10,12H,11,17H2,1-2H3;1H;1H2.
What are the key properties of 1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride?
1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride has a molecular weight of 327.88 g/mol, XLogP of 3.33, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methoxyphenyl)sulfanylphenyl]propan-2-amine;hydrate;hydrochloride is sourced from PubChem (CID 15945636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).