N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine

C17H18ClNOS — CID 60936497

IUPACN-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCOc1ccc(Cl)cc1NC1CSCc2ccccc21
InChIInChI=1S/C17H18ClNOS/c1-2-20-17-8-7-13(18)9-15(17)19-16-11-21-10-12-5-3-4-6-14(12)16/h3-9,16,19H,2,10-11H2,1H3
InChIKeyBIBLNAAADNKKSQ-UHFFFAOYSA-N
MW319.86 g/mol
LogP5.14
Rot. Bonds4

About N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 60936497) has the molecular formula C17H18ClNOS and a molecular weight of 319.86 g/mol. Its IUPAC name is N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID60936497
Molecular FormulaC17H18ClNOS
Molecular Weight319.86 g/mol
Exact Mass319.08
IUPAC NameN-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCOc1ccc(Cl)cc1NC1CSCc2ccccc21
InChIInChI=1S/C17H18ClNOS/c1-2-20-17-8-7-13(18)9-15(17)19-16-11-21-10-12-5-3-4-6-14(12)16/h3-9,16,19H,2,10-11H2,1H3
InChIKeyBIBLNAAADNKKSQ-UHFFFAOYSA-N
XLogP5.14
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500319.86
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(2,5-dichlorophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757237
N-(2-methoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43757867
N-(2-ethoxyphenyl)-2,3-dihydro-1H-inden-1-amine
CID 43191712
N-(5-chloro-2-ethoxyphenyl)cycloheptanamine
CID 55191401
N-(3-propoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43783332
N-(4-ethylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43764362
N-(4-fluoro-3-methylphenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 62810535
5-chloro-N-(2-ethoxyphenyl)-2,3-dihydro-1H-inden-2-amine
CID 115348600
4-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2,5-dimethylphenol
CID 106953930
5-(3,4-dihydro-1H-isothiochromen-4-ylamino)-2-methoxyphenol
CID 43790748
N-(5-chloro-2-ethoxyphenyl)oxan-4-amine
CID 54865465
N-(2-fluoro-5-nitrophenyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43785695

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 60936497) is N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is CCOc1ccc(Cl)cc1NC1CSCc2ccccc21.
What is the InChIKey of N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is BIBLNAAADNKKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClNOS/c1-2-20-17-8-7-13(18)9-15(17)19-16-11-21-10-12-5-3-4-6-14(12)16/h3-9,16,19H,2,10-11H2,1H3.
What are the key properties of N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 319.86 g/mol, XLogP of 5.14, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-2-ethoxyphenyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 60936497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).