2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol

C12H18BNO4 — CID 174199606

IUPAC2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol
SMILESCOc1c(N)cccc1B1OC(C)(C)C(C)(O)O1
InChIInChI=1S/C12H18BNO4/c1-11(2)12(3,15)18-13(17-11)8-6-5-7-9(14)10(8)16-4/h5-7,15H,14H2,1-4H3
InChIKeySMDCHKWWWJYKSU-UHFFFAOYSA-N
MW251.09 g/mol
LogP0.51
Rot. Bonds2

About 2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol

2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol (PubChem CID 174199606) has the molecular formula C12H18BNO4 and a molecular weight of 251.09 g/mol. Its IUPAC name is 2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol.

Molecular Properties

Compound Name2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol
PubChem CID174199606
Molecular FormulaC12H18BNO4
Molecular Weight251.09 g/mol
Exact Mass251.13
IUPAC Name2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol
SMILESCOc1c(N)cccc1B1OC(C)(C)C(C)(O)O1
InChIInChI=1S/C12H18BNO4/c1-11(2)12(3,15)18-13(17-11)8-6-5-7-9(14)10(8)16-4/h5-7,15H,14H2,1-4H3
InChIKeySMDCHKWWWJYKSU-UHFFFAOYSA-N
XLogP0.51
TPSA73.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.09
LogP ≤ 50.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Related Compounds

2-[amino(methyl)amino]-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)aniline
CID 171095990
1-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 171096178
ethyl 4-[2-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]butanoate
CID 67397305
2-(2-bromo-3-methoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 91800309
3-methoxy-8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)isoquinoline
CID 159455215
[2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]-trimethylsilane
CID 167737077
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalen-2-ol
CID 157328248
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
2-chloro-3-methoxy-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoic acid
CID 164895654
methyl 2-fluoro-6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 67086691
4,4,5,5-tetramethyl-2-[2-methyl-3-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]phenyl]-1,3,2-dioxaborolane
CID 140933550
2-amino-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 75487393

Frequently Asked Questions

What is the IUPAC name of 2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol?
The IUPAC name of 2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol (CID 174199606) is 2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol.
What is the SMILES notation for 2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol?
The canonical SMILES for 2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol is COc1c(N)cccc1B1OC(C)(C)C(C)(O)O1.
What is the InChIKey of 2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol?
The InChIKey is SMDCHKWWWJYKSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BNO4/c1-11(2)12(3,15)18-13(17-11)8-6-5-7-9(14)10(8)16-4/h5-7,15H,14H2,1-4H3.
What are the key properties of 2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol?
2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol has a molecular weight of 251.09 g/mol, XLogP of 0.51, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-amino-2-methoxyphenyl)-4,5,5-trimethyl-1,3,2-dioxaborolan-4-ol is sourced from PubChem (CID 174199606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).