2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride

C9H13Cl3N2O — CID 141019823

IUPAC2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride
SMILESCC1Oc2ccccc2N=C1N.Cl.Cl.Cl
InChIInChI=1S/C9H10N2O.3ClH/c1-6-9(10)11-7-4-2-3-5-8(7)12-6;;;/h2-6H,1H3,(H2,10,11);3*1H
InChIKeyQUKJUCUCKFSUQH-UHFFFAOYSA-N
MW271.57 g/mol
LogP2.72
Rot. Bonds

About 2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride

2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride (PubChem CID 141019823) has the molecular formula C9H13Cl3N2O and a molecular weight of 271.57 g/mol. Its IUPAC name is 2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride.

Molecular Properties

Compound Name2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride
PubChem CID141019823
Molecular FormulaC9H13Cl3N2O
Molecular Weight271.57 g/mol
Exact Mass270.01
IUPAC Name2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride
SMILESCC1Oc2ccccc2N=C1N.Cl.Cl.Cl
InChIInChI=1S/C9H10N2O.3ClH/c1-6-9(10)11-7-4-2-3-5-8(7)12-6;;;/h2-6H,1H3,(H2,10,11);3*1H
InChIKeyQUKJUCUCKFSUQH-UHFFFAOYSA-N
XLogP2.72
TPSA47.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.57
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-methyl-3H-indol-2-amine
CID 59934955
2-fluoro-3-methyl-2H-1,4-benzoxazine
CID 151953033
2-methyl-6-[[methyl(pyridin-3-yl)amino]methyl]-2H-1,4-benzoxazin-3-amine
CID 57185841
3-(4-bromophenyl)-2H-1,4-benzoxazin-2-ol
CID 71391889
2H-1,4-benzoxazine-2-thiol
CID 141496450
2-tert-butyl-N-phenyl-2H-1,4-benzoxazin-3-amine
CID 614294
2-propan-2-yl-2H-1,4-benzoxazine
CID 91262938
13-ethyl-2,3,11,15-tetrazatricyclo[15.4.0.04,9]henicosa-1(21),2,4,6,8,11,14,17,19-nonaene-12,14-diamine;hydrochloride
CID 118483962
3-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methyl-2H-1,4-benzoxazin-6-amine
CID 82368103
3-chloro-2,7-dimethyl-2H-1,4-benzoxazine
CID 82363801
2-tert-butyl-N-(4-methylphenyl)-2H-1,4-benzoxazin-3-amine
CID 617142
7,8,9,10-tetrahydro-6aH-benzo[b][1,4]benzodiazepin-6-amine
CID 12823462

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride?
The IUPAC name of 2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride (CID 141019823) is 2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride.
What is the SMILES notation for 2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride?
The canonical SMILES for 2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride is CC1Oc2ccccc2N=C1N.Cl.Cl.Cl.
What is the InChIKey of 2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride?
The InChIKey is QUKJUCUCKFSUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O.3ClH/c1-6-9(10)11-7-4-2-3-5-8(7)12-6;;;/h2-6H,1H3,(H2,10,11);3*1H.
What are the key properties of 2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride?
2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride has a molecular weight of 271.57 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2H-1,4-benzoxazin-3-amine;trihydrochloride is sourced from PubChem (CID 141019823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).