3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one

C14H20N4O2 — CID 62014805

IUPAC3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one
SMILESCC(C)N(CCCO)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C14H20N4O2/c1-11(2)17(8-5-9-19)10-18-14(20)12-6-3-4-7-13(12)15-16-18/h3-4,6-7,11,19H,5,8-10H2,1-2H3
InChIKeyCMRSDKJMSCGPQT-UHFFFAOYSA-N
MW276.34 g/mol
LogP0.84
Rot. Bonds6

About 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one

3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one (PubChem CID 62014805) has the molecular formula C14H20N4O2 and a molecular weight of 276.34 g/mol. Its IUPAC name is 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one.

Molecular Properties

Compound Name3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one
PubChem CID62014805
Molecular FormulaC14H20N4O2
Molecular Weight276.34 g/mol
Exact Mass276.16
IUPAC Name3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one
SMILESCC(C)N(CCCO)Cn1nnc2ccccc2c1=O
InChIInChI=1S/C14H20N4O2/c1-11(2)17(8-5-9-19)10-18-14(20)12-6-3-4-7-13(12)15-16-18/h3-4,6-7,11,19H,5,8-10H2,1-2H3
InChIKeyCMRSDKJMSCGPQT-UHFFFAOYSA-N
XLogP0.84
TPSA71.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.34
LogP ≤ 50.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetic acid
CID 60838312
methyl 2-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl-propan-2-ylamino]acetate
CID 62026649
3-[[bis(2-hydroxyethyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62020938
3-[[2-hydroxyethyl(propyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 62013863
ethane;3-ethyl-1,2,3-benzotriazin-4-one
CID 145233159
2-[carboxymethyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]acetic acid
CID 63645780
tert-butyl N-[3-[methyl-[(4-oxo-1,2,3-benzotriazin-3-yl)methyl]amino]propyl]carbamate
CID 56794793
3-[[azetidin-3-yl(methyl)amino]methyl]-1,2,3-benzotriazin-4-one
CID 66186189
(2S)-2-[4-(4-oxo-1,2,3-benzotriazin-3-yl)butanoylamino]propanoic acid
CID 6356856
3-[[[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-methylamino]methyl]-1,2,3-benzotriazin-4-one
CID 9284720
3-(methylsulfinylmethyl)-1,2,3-benzotriazin-4-one
CID 71412255
3-(2,2-dimethoxyethyl)-1,2,3-benzotriazin-4-one
CID 66223426

Frequently Asked Questions

What is the IUPAC name of 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one?
The IUPAC name of 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one (CID 62014805) is 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one.
What is the SMILES notation for 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one?
The canonical SMILES for 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one is CC(C)N(CCCO)Cn1nnc2ccccc2c1=O.
What is the InChIKey of 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one?
The InChIKey is CMRSDKJMSCGPQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2/c1-11(2)17(8-5-9-19)10-18-14(20)12-6-3-4-7-13(12)15-16-18/h3-4,6-7,11,19H,5,8-10H2,1-2H3.
What are the key properties of 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one?
3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one has a molecular weight of 276.34 g/mol, XLogP of 0.84, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxypropyl(propan-2-yl)amino]methyl]-1,2,3-benzotriazin-4-one is sourced from PubChem (CID 62014805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).