5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine

C18H18BrNS — CID 63449174

IUPAC5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine
SMILESC=CCSc1ccccc1NC1CCc2cc(Br)ccc21
InChIInChI=1S/C18H18BrNS/c1-2-11-21-18-6-4-3-5-17(18)20-16-10-7-13-12-14(19)8-9-15(13)16/h2-6,8-9,12,16,20H,1,7,10-11H2
InChIKeyZNGJBHDGFDXDQK-UHFFFAOYSA-N
MW360.32 g/mol
LogP5.83
Rot. Bonds5

About 5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine

5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine (PubChem CID 63449174) has the molecular formula C18H18BrNS and a molecular weight of 360.32 g/mol. Its IUPAC name is 5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine
PubChem CID63449174
Molecular FormulaC18H18BrNS
Molecular Weight360.32 g/mol
Exact Mass359.03
IUPAC Name5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine
SMILESC=CCSc1ccccc1NC1CCc2cc(Br)ccc21
InChIInChI=1S/C18H18BrNS/c1-2-11-21-18-6-4-3-5-17(18)20-16-10-7-13-12-14(19)8-9-15(13)16/h2-6,8-9,12,16,20H,1,7,10-11H2
InChIKeyZNGJBHDGFDXDQK-UHFFFAOYSA-N
XLogP5.83
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.32
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-(5-bromo-2,3-dihydro-1H-inden-1-yl)naphthalen-1-amine
CID 63418541
5-bromo-N-(2-ethylsulfonylphenyl)-2,3-dihydro-1H-inden-1-amine
CID 133269650
1-(2-ethylsulfanylanilino)-2,3-dihydro-1H-inden-5-ol
CID 107682192
N-[(3-bromophenyl)methyl]-2-prop-2-enylsulfanylaniline
CID 63449356
5-bromo-N-(2,4-dichlorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 55198817
5-bromo-N-(4-bromo-2,3-dichlorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 107787981
3-(2-prop-2-enylsulfanylanilino)pyrrolidine-2,5-dione
CID 54866863
5-bromo-N-(3-chlorophenyl)-2,3-dihydro-1H-inden-1-amine
CID 63422795
(2R)-2-[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]-3-phenylpropan-1-ol
CID 104926175
5-bromo-N-(2-methylpentan-3-yl)-2,3-dihydro-1H-inden-1-amine
CID 63455836
2-[[(5-bromo-2,3-dihydro-1H-inden-1-yl)amino]methyl]phenol
CID 115603168
5-bromo-N-(2,4-dibromo-5-methoxyphenyl)-2,3-dihydro-1H-inden-1-amine
CID 103412097

Frequently Asked Questions

What is the IUPAC name of 5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine (CID 63449174) is 5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine is C=CCSc1ccccc1NC1CCc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine?
The InChIKey is ZNGJBHDGFDXDQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BrNS/c1-2-11-21-18-6-4-3-5-17(18)20-16-10-7-13-12-14(19)8-9-15(13)16/h2-6,8-9,12,16,20H,1,7,10-11H2.
What are the key properties of 5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine?
5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine has a molecular weight of 360.32 g/mol, XLogP of 5.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-N-(2-prop-2-enylsulfanylphenyl)-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 63449174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).