[3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol

C12H16ClNO3 — CID 116944825

IUPAC[3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol
SMILESCOc1ccc(C(N)C2(CO)COC2)c(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-16-8-2-3-9(10(13)4-8)11(14)12(5-15)6-17-7-12/h2-4,11,15H,5-7,14H2,1H3
InChIKeySQVFOUYYQLLICK-UHFFFAOYSA-N
MW257.72 g/mol
LogP1.36
Rot. Bonds4

About [3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol

[3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol (PubChem CID 116944825) has the molecular formula C12H16ClNO3 and a molecular weight of 257.72 g/mol. Its IUPAC name is [3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol.

Molecular Properties

Compound Name[3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol
PubChem CID116944825
Molecular FormulaC12H16ClNO3
Molecular Weight257.72 g/mol
Exact Mass257.08
IUPAC Name[3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol
SMILESCOc1ccc(C(N)C2(CO)COC2)c(Cl)c1
InChIInChI=1S/C12H16ClNO3/c1-16-8-2-3-9(10(13)4-8)11(14)12(5-15)6-17-7-12/h2-4,11,15H,5-7,14H2,1H3
InChIKeySQVFOUYYQLLICK-UHFFFAOYSA-N
XLogP1.36
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.72
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-2-(2-chloro-4-methoxyphenyl)ethanol
CID 66514098
[3-[amino-(2,5-dimethoxy-4-methylphenyl)methyl]oxetan-3-yl]methanol
CID 116944822
[3-(aminomethyl)oxetan-3-yl]-(2,5-dimethoxyphenyl)methanamine
CID 116944913
3-amino-3-(2-chloro-4-methoxyphenyl)propan-1-ol
CID 82284820
(2-chloro-4-methoxyphenyl)methanediamine
CID 116939187
[3-[amino-(4-tert-butyl-2-methylphenyl)methyl]oxetan-3-yl]methanol
CID 116944837
[3-[amino-(3-fluoro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol
CID 116944776
chloro-(2-chloro-4-methoxyphenyl)methanamine
CID 116947787
1-(2-chloro-4-methoxyphenyl)-2-ethylbutan-1-amine
CID 43561758
1-[3-(2-chloro-4-methoxyphenyl)oxetan-3-yl]ethanamine
CID 116869379
[1-[3-(2-chloro-4-methoxyphenyl)oxetan-3-yl]cyclopropyl]methanol
CID 116874743
3-chloro-1-(2-chloro-4-methoxyphenyl)propan-1-amine
CID 116937731

Frequently Asked Questions

What is the IUPAC name of [3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol?
The IUPAC name of [3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol (CID 116944825) is [3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol.
What is the SMILES notation for [3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol?
The canonical SMILES for [3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol is COc1ccc(C(N)C2(CO)COC2)c(Cl)c1.
What is the InChIKey of [3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol?
The InChIKey is SQVFOUYYQLLICK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO3/c1-16-8-2-3-9(10(13)4-8)11(14)12(5-15)6-17-7-12/h2-4,11,15H,5-7,14H2,1H3.
What are the key properties of [3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol?
[3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol has a molecular weight of 257.72 g/mol, XLogP of 1.36, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[amino-(2-chloro-4-methoxyphenyl)methyl]oxetan-3-yl]methanol is sourced from PubChem (CID 116944825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).