N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine

C15H23NS — CID 115712822

IUPACN-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(C)(C)CCNC1CSCc2ccccc21
InChIInChI=1S/C15H23NS/c1-15(2,3)8-9-16-14-11-17-10-12-6-4-5-7-13(12)14/h4-7,14,16H,8-11H2,1-3H3
InChIKeyKKBAALAEIMNAKV-UHFFFAOYSA-N
MW249.42 g/mol
LogP4.00
Rot. Bonds3

About N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 115712822) has the molecular formula C15H23NS and a molecular weight of 249.42 g/mol. Its IUPAC name is N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID115712822
Molecular FormulaC15H23NS
Molecular Weight249.42 g/mol
Exact Mass249.16
IUPAC NameN-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCC(C)(C)CCNC1CSCc2ccccc21
InChIInChI=1S/C15H23NS/c1-15(2,3)8-9-16-14-11-17-10-12-6-4-5-7-13(12)14/h4-7,14,16H,8-11H2,1-3H3
InChIKeyKKBAALAEIMNAKV-UHFFFAOYSA-N
XLogP4.00
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.42
LogP ≤ 54.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-N-(3,4-dihydro-1H-isothiochromen-4-yl)-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43767838
N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine
CID 60894193
N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43767150
N-(3,4-dihydro-1H-isothiochromen-4-yl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 43758956
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide
CID 102676185
3-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-1,1-dimethylurea
CID 83116492
N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 61170504
N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115718050
tert-butyl N-[2-(3,4-dihydro-1H-isothiochromen-4-ylamino)ethyl]-N-methylcarbamate
CID 103780632
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,2,2-trimethylpropanamide
CID 103917224
N'-cyclopropyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)-N'-ethylethane-1,2-diamine
CID 103780499
N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43768389

Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 115712822) is N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine is CC(C)(C)CCNC1CSCc2ccccc21.
What is the InChIKey of N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is KKBAALAEIMNAKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NS/c1-15(2,3)8-9-16-14-11-17-10-12-6-4-5-7-13(12)14/h4-7,14,16H,8-11H2,1-3H3.
What are the key properties of N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 249.42 g/mol, XLogP of 4.00, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 115712822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).