N-benzyl-N-hydroxybut-3-en-2-amine oxide

C11H15NO2 — CID 10083540

IUPACN-benzyl-N-hydroxybut-3-en-2-amine oxide
SMILESC=CC(C)[N+]([O-])(O)Cc1ccccc1
InChIInChI=1S/C11H15NO2/c1-3-10(2)12(13,14)9-11-7-5-4-6-8-11/h3-8,10,13H,1,9H2,2H3
InChIKeyZYTIGVPLUYVQRT-UHFFFAOYSA-N
MW193.25 g/mol
LogP2.46
Rot. Bonds4

About N-benzyl-N-hydroxybut-3-en-2-amine oxide

N-benzyl-N-hydroxybut-3-en-2-amine oxide (PubChem CID 10083540) has the molecular formula C11H15NO2 and a molecular weight of 193.25 g/mol. Its IUPAC name is N-benzyl-N-hydroxybut-3-en-2-amine oxide.

Molecular Properties

Compound NameN-benzyl-N-hydroxybut-3-en-2-amine oxide
PubChem CID10083540
Molecular FormulaC11H15NO2
Molecular Weight193.25 g/mol
Exact Mass193.11
IUPAC NameN-benzyl-N-hydroxybut-3-en-2-amine oxide
SMILESC=CC(C)[N+]([O-])(O)Cc1ccccc1
InChIInChI=1S/C11H15NO2/c1-3-10(2)12(13,14)9-11-7-5-4-6-8-11/h3-8,10,13H,1,9H2,2H3
InChIKeyZYTIGVPLUYVQRT-UHFFFAOYSA-N
XLogP2.46
TPSA43.29 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.25
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

(2S,3S)-3-methyl-1-phenylpent-4-en-2-ol
CID 101389726
dibenzyl(dihydroxy)azanium
CID 87501623
benzyl-(1-phenylethyl)-bis(prop-2-enyl)azanium
CID 87531250
(1Z)-N-[benzyl(dimethyl)azaniumyl]-2-methylpropanimidate
CID 131878290
(2-methyl-3-phenylprop-1-enyl)benzene
CID 15841501
benzyl-tri(propan-2-yl)azanium hydroxide
CID 88796159
(4S)-4-methyl-1-phenylhex-5-en-3-ol
CID 12938739
(3S)-4-methyl-1-phenylhex-5-en-3-ol
CID 177392866
tribenzyl(2-hydroxypropyl)azanium
CID 58570197
(2S,3S)-2-benzyl-3-methylpent-4-enoic acid
CID 101105346
(2S,3R)-3-phenylmethoxypent-4-en-2-ol
CID 73332888
benzyl-ditert-butyl-hydroxyazanium
CID 126706338

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-hydroxybut-3-en-2-amine oxide?
The IUPAC name of N-benzyl-N-hydroxybut-3-en-2-amine oxide (CID 10083540) is N-benzyl-N-hydroxybut-3-en-2-amine oxide.
What is the SMILES notation for N-benzyl-N-hydroxybut-3-en-2-amine oxide?
The canonical SMILES for N-benzyl-N-hydroxybut-3-en-2-amine oxide is C=CC(C)[N+]([O-])(O)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-hydroxybut-3-en-2-amine oxide?
The InChIKey is ZYTIGVPLUYVQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO2/c1-3-10(2)12(13,14)9-11-7-5-4-6-8-11/h3-8,10,13H,1,9H2,2H3.
What are the key properties of N-benzyl-N-hydroxybut-3-en-2-amine oxide?
N-benzyl-N-hydroxybut-3-en-2-amine oxide has a molecular weight of 193.25 g/mol, XLogP of 2.46, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-hydroxybut-3-en-2-amine oxide is sourced from PubChem (CID 10083540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).