5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine

C13H18ClNS — CID 81339239

IUPAC5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine
SMILESCSCCCNC1CCc2cc(Cl)ccc21
InChIInChI=1S/C13H18ClNS/c1-16-8-2-7-15-13-6-3-10-9-11(14)4-5-12(10)13/h4-5,9,13,15H,2-3,6-8H2,1H3
InChIKeyCQVUWPJDYJQWQD-UHFFFAOYSA-N
MW255.81 g/mol
LogP3.67
Rot. Bonds5

About 5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine

5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine (PubChem CID 81339239) has the molecular formula C13H18ClNS and a molecular weight of 255.81 g/mol. Its IUPAC name is 5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine.

Molecular Properties

Compound Name5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine
PubChem CID81339239
Molecular FormulaC13H18ClNS
Molecular Weight255.81 g/mol
Exact Mass255.08
IUPAC Name5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine
SMILESCSCCCNC1CCc2cc(Cl)ccc21
InChIInChI=1S/C13H18ClNS/c1-16-8-2-7-15-13-6-3-10-9-11(14)4-5-12(10)13/h4-5,9,13,15H,2-3,6-8H2,1H3
InChIKeyCQVUWPJDYJQWQD-UHFFFAOYSA-N
XLogP3.67
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.81
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N'-(5-chloro-2,3-dihydro-1H-inden-1-yl)ethane-1,2-diamine;hydrochloride
CID 139930761
5-chloro-N-(4,4,4-trifluorobutyl)-2,3-dihydro-1H-inden-1-amine
CID 81343383
5-chloro-N-(2-methylsulfinylethyl)-2,3-dihydro-1H-inden-1-amine
CID 115720823
5-fluoro-N-(2-methylsulfanylethyl)-2,3-dihydro-1H-inden-1-amine
CID 115706133
2-chloro-N-(3-methylsulfanylpropyl)-5,6-dihydro-4H-cyclopenta[b]thiophen-4-amine
CID 81251743
5-chloro-N-[3-(furan-2-ylmethoxy)propyl]-2,3-dihydro-1H-inden-1-amine
CID 81296849
(2R)-1-[[(1S)-5-chloro-2,3-dihydro-1H-inden-1-yl]amino]propan-2-ol
CID 97357898
3-[(5-chloro-2,3-dihydro-1H-inden-1-yl)amino]-N,N-diethylpropanamide
CID 81321990
5-chloro-N-[2-(2-methyl-1,3-thiazol-4-yl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 103777234
N-(3-methylsulfanylpropyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-amine
CID 63981040
6-chloro-N-propyl-2,3-dihydro-1H-inden-1-amine
CID 61383375
1-(4-aminobutylamino)-2,3-dihydro-1H-inden-5-ol
CID 107682163

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine?
The IUPAC name of 5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine (CID 81339239) is 5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine.
What is the SMILES notation for 5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine?
The canonical SMILES for 5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine is CSCCCNC1CCc2cc(Cl)ccc21.
What is the InChIKey of 5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine?
The InChIKey is CQVUWPJDYJQWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNS/c1-16-8-2-7-15-13-6-3-10-9-11(14)4-5-12(10)13/h4-5,9,13,15H,2-3,6-8H2,1H3.
What are the key properties of 5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine?
5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine has a molecular weight of 255.81 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-(3-methylsulfanylpropyl)-2,3-dihydro-1H-inden-1-amine is sourced from PubChem (CID 81339239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).