N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine

C15H23NOS — CID 61170504

IUPACN-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCCOCCNC1CSCc2ccccc21
InChIInChI=1S/C15H23NOS/c1-2-3-9-17-10-8-16-15-12-18-11-13-6-4-5-7-14(13)15/h4-7,15-16H,2-3,8-12H2,1H3
InChIKeyGFWHBLXKRQXTOO-UHFFFAOYSA-N
MW265.42 g/mol
LogP3.38
Rot. Bonds7

About N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine

N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine (PubChem CID 61170504) has the molecular formula C15H23NOS and a molecular weight of 265.42 g/mol. Its IUPAC name is N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine.

Molecular Properties

Compound NameN-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine
PubChem CID61170504
Molecular FormulaC15H23NOS
Molecular Weight265.42 g/mol
Exact Mass265.15
IUPAC NameN-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine
SMILESCCCCOCCNC1CSCc2ccccc21
InChIInChI=1S/C15H23NOS/c1-2-3-9-17-10-8-16-15-12-18-11-13-6-4-5-7-14(13)15/h4-7,15-16H,2-3,8-12H2,1H3
InChIKeyGFWHBLXKRQXTOO-UHFFFAOYSA-N
XLogP3.38
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.42
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4-(2-methoxyethoxy)butyl]-3,4-dihydro-1H-isothiochromen-4-amine
CID 115715459
N-(3-butoxypropyl)-2,3-dihydro-1H-inden-1-amine
CID 115704394
N-(3,3-dimethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115712822
N'-(3,4-dihydro-1H-isothiochromen-4-yl)butane-1,4-diamine
CID 60894193
N'-cyclopropyl-N-(3,4-dihydro-1H-isothiochromen-4-yl)-N'-ethylethane-1,2-diamine
CID 103780499
N-(3-phenylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43767150
N-(2-ethylbutyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 115718050
2-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N-methylethanesulfonamide
CID 102676185
N-(3-pyrrolidin-1-ylpropyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 43768389
3-(3,4-dihydro-1H-isothiochromen-4-ylamino)-N,N-diethylpropanamide
CID 60926520
N-(oxan-4-ylmethyl)-3,4-dihydro-1H-isothiochromen-4-amine
CID 55227965
N-(2-methoxyethyl)-1,2,4,5-tetrahydro-3-benzothiepin-5-amine
CID 115705629

Frequently Asked Questions

What is the IUPAC name of N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The IUPAC name of N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine (CID 61170504) is N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine.
What is the SMILES notation for N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The canonical SMILES for N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine is CCCCOCCNC1CSCc2ccccc21.
What is the InChIKey of N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
The InChIKey is GFWHBLXKRQXTOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23NOS/c1-2-3-9-17-10-8-16-15-12-18-11-13-6-4-5-7-14(13)15/h4-7,15-16H,2-3,8-12H2,1H3.
What are the key properties of N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine?
N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine has a molecular weight of 265.42 g/mol, XLogP of 3.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-butoxyethyl)-3,4-dihydro-1H-isothiochromen-4-amine is sourced from PubChem (CID 61170504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).