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

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

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Related Compounds

N-[[4-chloro-2-(4-fluorophenyl)sulfanylphenyl]methyl]ethanamine
CID 114864036
N-[[2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-5-fluorophenyl]methyl]ethanamine
CID 63808332
[5-chloro-2-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methanol
CID 114865485
N-[[4-(2,3-dihydro-1H-inden-5-ylsulfanyl)phenyl]methyl]ethanamine
CID 63809220
N-[(4-chloro-2-pyridin-2-ylsulfanylphenyl)methyl]ethanamine
CID 114864071
N-[[4-(2,5-dichlorophenyl)sulfanylphenyl]methyl]ethanamine
CID 55240767
N-[[4-chloro-2-(3,4-dichlorophenyl)sulfanylphenyl]methyl]cyclopropanamine
CID 114864936
N-[(5-chloro-2-methylsulfanylphenyl)methyl]ethanamine
CID 82553412
1-(4-chloro-2-phenylsulfanylphenyl)-N-methylmethanamine
CID 114863888
N-[(2-bromo-4-chlorophenyl)methyl]ethanamine
CID 81497013
N-[(4-chlorophenyl)-(2,3-dihydro-1H-inden-5-yl)methyl]ethanamine
CID 43488967
N-[[4-chloro-2-(4-propan-2-ylpiperidin-1-yl)phenyl]methyl]ethanamine
CID 103499371

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).