N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine

C16H15ClN2OS — CID 114864141

IUPACN-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine
SMILESCCNCc1cc(Cl)ccc1Sc1nc2ccccc2o1
InChIInChI=1S/C16H15ClN2OS/c1-2-18-10-11-9-12(17)7-8-15(11)21-16-19-13-5-3-4-6-14(13)20-16/h3-9,18H,2,10H2,1H3
InChIKeyQQRVOTORFBEQKO-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.74
Rot. Bonds5

About N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine

N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine (PubChem CID 114864141) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine
PubChem CID114864141
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC NameN-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine
SMILESCCNCc1cc(Cl)ccc1Sc1nc2ccccc2o1
InChIInChI=1S/C16H15ClN2OS/c1-2-18-10-11-9-12(17)7-8-15(11)21-16-19-13-5-3-4-6-14(13)20-16/h3-9,18H,2,10H2,1H3
InChIKeyQQRVOTORFBEQKO-UHFFFAOYSA-N
XLogP4.74
TPSA38.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(5-chloro-2-pyrimidin-2-ylsulfanylphenyl)methyl]ethanamine
CID 114864195
N-[[5-chloro-2-(1,3-oxazol-2-ylsulfanyl)phenyl]methyl]ethanamine
CID 106926444
N-[(5-chloro-2-methylsulfanylphenyl)methyl]ethanamine
CID 82553412
N-[[2-(2-bromophenyl)sulfanyl-5-chlorophenyl]methyl]ethanamine
CID 114864304
2-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylethanamine
CID 53211552
(1S)-1-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]ethanol
CID 78951937
N-[4-(1,3-benzoxazol-2-ylsulfanyl)-3-chlorophenyl]-2,4-dichlorobenzenesulfonamide
CID 10184649
3-(1,3-benzoxazol-2-ylsulfanyl)-N-ethylpropan-1-amine
CID 61386489
[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine
CID 43657650
N-[[5-chloro-2-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]phenyl]methyl]-2-methylpropan-1-amine
CID 106926632
[2-(1,3-benzoxazol-2-ylsulfanyl)-6-chlorophenyl]methanamine
CID 55079140
5-chloro-2-phenylsulfanyl-1,3-benzoxazole
CID 102425567

Frequently Asked Questions

What is the IUPAC name of N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine?
The IUPAC name of N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine (CID 114864141) is N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine.
What is the SMILES notation for N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine?
The canonical SMILES for N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine is CCNCc1cc(Cl)ccc1Sc1nc2ccccc2o1.
What is the InChIKey of N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine?
The InChIKey is QQRVOTORFBEQKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-2-18-10-11-9-12(17)7-8-15(11)21-16-19-13-5-3-4-6-14(13)20-16/h3-9,18H,2,10H2,1H3.
What are the key properties of N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine?
N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine has a molecular weight of 318.83 g/mol, XLogP of 4.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(1,3-benzoxazol-2-ylsulfanyl)-5-chlorophenyl]methyl]ethanamine is sourced from PubChem (CID 114864141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).