[2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine

C15H14N2O2S — CID 81304611

IUPAC[2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)c(Sc2nc3ccccc3o2)c1
InChIInChI=1S/C15H14N2O2S/c1-18-11-7-6-10(9-16)14(8-11)20-15-17-12-4-2-3-5-13(12)19-15/h2-8H,9,16H2,1H3
InChIKeyHHMQGHALZLKVKC-UHFFFAOYSA-N
MW286.36 g/mol
LogP3.45
Rot. Bonds4

About [2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine

[2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine (PubChem CID 81304611) has the molecular formula C15H14N2O2S and a molecular weight of 286.36 g/mol. Its IUPAC name is [2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine.

Molecular Properties

Compound Name[2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine
PubChem CID81304611
Molecular FormulaC15H14N2O2S
Molecular Weight286.36 g/mol
Exact Mass286.08
IUPAC Name[2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine
SMILESCOc1ccc(CN)c(Sc2nc3ccccc3o2)c1
InChIInChI=1S/C15H14N2O2S/c1-18-11-7-6-10(9-16)14(8-11)20-15-17-12-4-2-3-5-13(12)19-15/h2-8H,9,16H2,1H3
InChIKeyHHMQGHALZLKVKC-UHFFFAOYSA-N
XLogP3.45
TPSA61.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.36
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,3-benzoxazol-2-ylsulfanyl)-1-(4-methoxyphenyl)ethanamine
CID 64650543
[4-(1,3-benzoxazol-2-ylsulfanyl)-3-fluorophenyl]methanamine
CID 43657650
[2-(1,3-benzoxazol-2-ylsulfanyl)-6-chlorophenyl]methanamine
CID 55079140
2-(1,3-benzoxazol-2-ylsulfanyl)-N-(2,4-dimethoxyphenyl)butanamide
CID 23970274
S-(1,3-benzoxazol-2-yl) 4-methoxybenzenecarbothioate
CID 804062
1-[4-(1,3-benzoxazol-2-ylsulfanyl)-2-methylphenyl]propan-2-amine
CID 63818440
[4-methoxy-2-[(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)sulfanyl]phenyl]methanamine
CID 115383195
4-(1,3-benzoxazol-2-ylsulfanyl)chromen-2-one
CID 23962876
[2-(2,5-dichlorophenyl)sulfanyl-4-methoxyphenyl]methanamine
CID 81303475
[4-methoxy-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]phenyl]methanamine
CID 81304317
(Z)-2-(1,3-benzoxazol-2-ylsulfanyl)-3-(2,5-dimethoxyphenyl)prop-2-enoic acid
CID 8705557
3-(1,3-benzoxazol-2-ylsulfanyl)butan-1-amine
CID 60915392

Frequently Asked Questions

What is the IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine?
The IUPAC name of [2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine (CID 81304611) is [2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine.
What is the SMILES notation for [2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine?
The canonical SMILES for [2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine is COc1ccc(CN)c(Sc2nc3ccccc3o2)c1.
What is the InChIKey of [2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine?
The InChIKey is HHMQGHALZLKVKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O2S/c1-18-11-7-6-10(9-16)14(8-11)20-15-17-12-4-2-3-5-13(12)19-15/h2-8H,9,16H2,1H3.
What are the key properties of [2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine?
[2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine has a molecular weight of 286.36 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(1,3-benzoxazol-2-ylsulfanyl)-4-methoxyphenyl]methanamine is sourced from PubChem (CID 81304611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).