1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine

C10H17BN2O2 — CID 170954487

IUPAC1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine
SMILESCN.CNc1ccc2c(c1)CCOB2O
InChIInChI=1S/C9H12BNO2.CH5N/c1-11-8-2-3-9-7(6-8)4-5-13-10(9)12;1-2/h2-3,6,11-12H,4-5H2,1H3;2H2,1H3
InChIKeyNHDHAZUPEIDNQU-UHFFFAOYSA-N
MW208.07 g/mol
LogP-0.44
Rot. Bonds1

About 1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine

1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine (PubChem CID 170954487) has the molecular formula C10H17BN2O2 and a molecular weight of 208.07 g/mol. Its IUPAC name is 1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine.

Molecular Properties

Compound Name1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine
PubChem CID170954487
Molecular FormulaC10H17BN2O2
Molecular Weight208.07 g/mol
Exact Mass208.14
IUPAC Name1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine
SMILESCN.CNc1ccc2c(c1)CCOB2O
InChIInChI=1S/C9H12BNO2.CH5N/c1-11-8-2-3-9-7(6-8)4-5-13-10(9)12;1-2/h2-3,6,11-12H,4-5H2,1H3;2H2,1H3
InChIKeyNHDHAZUPEIDNQU-UHFFFAOYSA-N
XLogP-0.44
TPSA67.51 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.07
LogP ≤ 5-0.44
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)formamide
CID 144679383
1-(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-7-yl)-2-pyridin-4-ylhydrazine
CID 123202243
1-hydroxy-7-propyl-3,4-dihydro-2,1-benzoxaborinine
CID 160565972
3-[(1-hydroxy-3,4-dihydro-2,1-benzoxaborinin-6-yl)amino]-1-[(3R)-oxan-3-yl]pyrazole-4-carboxamide
CID 164542697
1-hydroxy-N-pyridazin-4-yloxy-3,4-dihydro-2,1-benzoxaborinin-7-amine
CID 88902973
methyl 1-hydroxy-3H-2,1-benzoxaborole-5-carboxylate
CID 139271327
1-hydroxy-6,8-dimethyl-3,4-dihydro-2,1-benzoxaborinine
CID 155572832
1-imino-N-methyl-2,3-dihydroinden-5-amine
CID 144953071
6-(methylamino)-1,2,3,4-tetrahydroquinoline-2-carboxamide
CID 143703103
6-N-methyl-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 83816639
2-methyl-4-(methylamino)benzenecarbothioamide
CID 81279250
N-methyl-2,3-dihydro-1H-indol-5-amine;dihydrochloride
CID 175177569

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine?
The IUPAC name of 1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine (CID 170954487) is 1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine.
What is the SMILES notation for 1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine?
The canonical SMILES for 1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine is CN.CNc1ccc2c(c1)CCOB2O.
What is the InChIKey of 1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine?
The InChIKey is NHDHAZUPEIDNQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12BNO2.CH5N/c1-11-8-2-3-9-7(6-8)4-5-13-10(9)12;1-2/h2-3,6,11-12H,4-5H2,1H3;2H2,1H3.
What are the key properties of 1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine?
1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine has a molecular weight of 208.07 g/mol, XLogP of -0.44, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-N-methyl-3,4-dihydro-2,1-benzoxaborinin-6-amine;methanamine is sourced from PubChem (CID 170954487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).