6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine

C19H22ClNOS — CID 112839009

IUPAC6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCOCc1ccccc1CNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C19H22ClNOS/c1-2-22-13-15-6-4-3-5-14(15)12-21-18-9-10-23-19-8-7-16(20)11-17(18)19/h3-8,11,18,21H,2,9-10,12-13H2,1H3
InChIKeyBJZGHRROGYTNON-UHFFFAOYSA-N
MW347.91 g/mol
LogP5.20
Rot. Bonds6

About 6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine

6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine (PubChem CID 112839009) has the molecular formula C19H22ClNOS and a molecular weight of 347.91 g/mol. Its IUPAC name is 6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine.

Molecular Properties

Compound Name6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
PubChem CID112839009
Molecular FormulaC19H22ClNOS
Molecular Weight347.91 g/mol
Exact Mass347.11
IUPAC Name6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine
SMILESCCOCc1ccccc1CNC1CCSc2ccc(Cl)cc21
InChIInChI=1S/C19H22ClNOS/c1-2-22-13-15-6-4-3-5-14(15)12-21-18-9-10-23-19-8-7-16(20)11-17(18)19/h3-8,11,18,21H,2,9-10,12-13H2,1H3
InChIKeyBJZGHRROGYTNON-UHFFFAOYSA-N
XLogP5.20
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.91
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-chloro-N-ethyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538840
6-chloro-N-propyl-3,4-dihydro-2H-thiochromen-4-amine
CID 43538839
6-chloro-N-[(3-chlorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232488
4-chloro-2-[[(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)amino]methyl]phenol
CID 43723360
6-chloro-N-[(2,4-dimethylphenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43232503
6-chloro-N-[(4-methylcyclohexyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 63464061
6-chloro-N-[(5-ethyl-1,3-thiazol-2-yl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 103787071
6-chloro-N-[(1-ethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 114099597
N-(6-chloro-3,4-dihydro-2H-thiochromen-4-yl)-2-(2-methylphenyl)acetamide
CID 46656521
6-fluoro-N-[(2-fluorophenyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 43230785
6-chloro-N-[(2,2-dimethylcyclopropyl)methyl]-3,4-dihydro-2H-thiochromen-4-amine
CID 114107670
6-chloro-N-(2-phenylethyl)-3,4-dihydro-2H-thiochromen-4-amine
CID 43232508

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The IUPAC name of 6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine (CID 112839009) is 6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine.
What is the SMILES notation for 6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The canonical SMILES for 6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine is CCOCc1ccccc1CNC1CCSc2ccc(Cl)cc21.
What is the InChIKey of 6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine?
The InChIKey is BJZGHRROGYTNON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22ClNOS/c1-2-22-13-15-6-4-3-5-14(15)12-21-18-9-10-23-19-8-7-16(20)11-17(18)19/h3-8,11,18,21H,2,9-10,12-13H2,1H3.
What are the key properties of 6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine?
6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine has a molecular weight of 347.91 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[[2-(ethoxymethyl)phenyl]methyl]-3,4-dihydro-2H-thiochromen-4-amine is sourced from PubChem (CID 112839009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).