N-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine

C18H20ClNS — CID 114864251

IUPACN-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cl)cc1Sc1ccc2c(c1)CCC2
InChIInChI=1S/C18H20ClNS/c1-2-20-12-15-6-8-16(19)11-18(15)21-17-9-7-13-4-3-5-14(13)10-17/h6-11,20H,2-5,12H2,1H3
InChIKeyOXYWKLVBVQQTFS-UHFFFAOYSA-N
MW317.89 g/mol
LogP5.09
Rot. Bonds5

About N-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine

N-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine (PubChem CID 114864251) has the molecular formula C18H20ClNS and a molecular weight of 317.89 g/mol. Its IUPAC name is N-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine
PubChem CID114864251
Molecular FormulaC18H20ClNS
Molecular Weight317.89 g/mol
Exact Mass317.10
IUPAC NameN-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine
SMILESCCNCc1ccc(Cl)cc1Sc1ccc2c(c1)CCC2
InChIInChI=1S/C18H20ClNS/c1-2-20-12-15-6-8-16(19)11-18(15)21-17-9-7-13-4-3-5-14(13)10-17/h6-11,20H,2-5,12H2,1H3
InChIKeyOXYWKLVBVQQTFS-UHFFFAOYSA-N
XLogP5.09
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500317.89
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine?
The IUPAC name of N-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine (CID 114864251) is N-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine?
The canonical SMILES for N-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine is CCNCc1ccc(Cl)cc1Sc1ccc2c(c1)CCC2.
What is the InChIKey of N-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine?
The InChIKey is OXYWKLVBVQQTFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClNS/c1-2-20-12-15-6-8-16(19)11-18(15)21-17-9-7-13-4-3-5-14(13)10-17/h6-11,20H,2-5,12H2,1H3.
What are the key properties of N-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine?
N-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine has a molecular weight of 317.89 g/mol, XLogP of 5.09, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine is sourced from PubChem (CID 114864251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).