N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine

C13H19N3O2 — CID 71426108

IUPACN-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine
SMILESCC(CN(CC(C)=NO)Cc1ccccc1)=NO
InChIInChI=1S/C13H19N3O2/c1-11(14-17)8-16(9-12(2)15-18)10-13-6-4-3-5-7-13/h3-7,17-18H,8-10H2,1-2H3
InChIKeyMYGDOVAEUCDIIC-UHFFFAOYSA-N
MW249.31 g/mol
LogP2.19
Rot. Bonds6

About N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine

N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine (PubChem CID 71426108) has the molecular formula C13H19N3O2 and a molecular weight of 249.31 g/mol. Its IUPAC name is N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine.

Molecular Properties

Compound NameN-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine
PubChem CID71426108
Molecular FormulaC13H19N3O2
Molecular Weight249.31 g/mol
Exact Mass249.15
IUPAC NameN-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine
SMILESCC(CN(CC(C)=NO)Cc1ccccc1)=NO
InChIInChI=1S/C13H19N3O2/c1-11(14-17)8-16(9-12(2)15-18)10-13-6-4-3-5-7-13/h3-7,17-18H,8-10H2,1-2H3
InChIKeyMYGDOVAEUCDIIC-UHFFFAOYSA-N
XLogP2.19
TPSA68.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.31
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(NZ)-N-[1-[benzyl-[(2Z)-2-hydroxyiminopropyl]amino]propan-2-ylidene]hydroxylamine
CID 134858396
2-[benzyl(2-hydroxyiminopropyl)amino]-1-phenylethanol
CID 88812154
N,N-dibenzyl-2-methylbut-2-en-1-amine
CID 78088479
(NZ)-N-[1-[bis[(2E)-2-hydroxyiminopropyl]amino]propan-2-ylidene]hydroxylamine
CID 177404111
(NE)-N-[1-[bis[(2E)-2-hydroxyiminopropyl]amino]propan-2-ylidene]hydroxylamine
CID 11224195
(NE)-N-[1-[(4-methoxyphenyl)methyl-prop-2-enylamino]propan-2-ylidene]hydroxylamine
CID 155315601
N-benzyl-N-[4-(dibenzylhydrazinylidene)pentan-2-ylideneamino]-1-phenylmethanamine
CID 123599091
1-[benzyl(2-hydroxyethyl)amino]propan-2-one
CID 20674857
benzene;N,N-dimethyl-1-phenylmethanamine;ethane
CID 90785154
N-[1-[butyl(pyridin-2-ylmethyl)amino]propan-2-ylidene]hydroxylamine
CID 71426067
N,N-dibenzylpropan-1-amine
CID 10840212
N,N-dibenzyl-1-phenylmethanamine;hexane
CID 174855522

Frequently Asked Questions

What is the IUPAC name of N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine?
The IUPAC name of N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine (CID 71426108) is N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine.
What is the SMILES notation for N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine?
The canonical SMILES for N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine is CC(CN(CC(C)=NO)Cc1ccccc1)=NO.
What is the InChIKey of N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine?
The InChIKey is MYGDOVAEUCDIIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2/c1-11(14-17)8-16(9-12(2)15-18)10-13-6-4-3-5-7-13/h3-7,17-18H,8-10H2,1-2H3.
What are the key properties of N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine?
N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine has a molecular weight of 249.31 g/mol, XLogP of 2.19, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[benzyl(2-hydroxyiminopropyl)amino]propan-2-ylidene]hydroxylamine is sourced from PubChem (CID 71426108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).