N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide

C13H18N4O — CID 10444605

IUPACN-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide
SMILESCC(=O)N(C)C(C(C)C)n1nnc2ccccc21
InChIInChI=1S/C13H18N4O/c1-9(2)13(16(4)10(3)18)17-12-8-6-5-7-11(12)14-15-17/h5-9,13H,1-4H3
InChIKeyXFNVKRRSEWKJHV-UHFFFAOYSA-N
MW246.31 g/mol
LogP2.06
Rot. Bonds3

About N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide

N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide (PubChem CID 10444605) has the molecular formula C13H18N4O and a molecular weight of 246.31 g/mol. Its IUPAC name is N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide
PubChem CID10444605
Molecular FormulaC13H18N4O
Molecular Weight246.31 g/mol
Exact Mass246.15
IUPAC NameN-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide
SMILESCC(=O)N(C)C(C(C)C)n1nnc2ccccc21
InChIInChI=1S/C13H18N4O/c1-9(2)13(16(4)10(3)18)17-12-8-6-5-7-11(12)14-15-17/h5-9,13H,1-4H3
InChIKeyXFNVKRRSEWKJHV-UHFFFAOYSA-N
XLogP2.06
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.31
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-(benzotriazol-1-yl)-3-methylbutanamide
CID 46840686
N-[(R)-benzotriazol-1-yl(phenyl)methyl]acetamide
CID 785376
1-(3,3-dimethylbutan-2-yl)benzotriazole
CID 175055537
3-(benzotriazol-1-yl)hexan-2-one
CID 154962693
N-[benzotriazol-1-yl-(3-methylphenyl)methyl]acetamide
CID 3174355
3-(benzotriazol-1-yl)butan-1-ol
CID 130123820
(3S)-3-(benzotriazol-1-yl)butan-1-ol
CID 102325183
(3S)-3-(benzotriazol-1-yl)-1-phenylbutan-1-one
CID 139190791
N-[1-(benzotriazol-1-yl)ethyl]benzamide
CID 5121940
tert-butyl N-[1-(benzotriazol-1-yl)-2-methylpropyl]carbamate
CID 3694586
(1R)-1-(benzotriazol-1-yl)propan-1-ol
CID 640749
1-(1-fluoro-2,2-dimethylpropyl)benzotriazole
CID 4562085

Frequently Asked Questions

What is the IUPAC name of N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide?
The IUPAC name of N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide (CID 10444605) is N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide.
What is the SMILES notation for N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide?
The canonical SMILES for N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide is CC(=O)N(C)C(C(C)C)n1nnc2ccccc21.
What is the InChIKey of N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide?
The InChIKey is XFNVKRRSEWKJHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O/c1-9(2)13(16(4)10(3)18)17-12-8-6-5-7-11(12)14-15-17/h5-9,13H,1-4H3.
What are the key properties of N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide?
N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide has a molecular weight of 246.31 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(benzotriazol-1-yl)-2-methylpropyl]-N-methylacetamide is sourced from PubChem (CID 10444605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).