N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide

C13H17NO3 — CID 134924968

IUPACN-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide
SMILESCCC(C)C(C(=O)O)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-10(2)12(13(15)16)14(17)9-11-7-5-4-6-8-11/h4-10,12H,3H2,1-2H3,(H,15,16)/b14-9-
InChIKeyQZTZGBZMSCLHGD-ZROIWOOFSA-N
MW235.28 g/mol
LogP2.12
Rot. Bonds5

About N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide

N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide (PubChem CID 134924968) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide.

Molecular Properties

Compound NameN-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide
PubChem CID134924968
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC NameN-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide
SMILESCCC(C)C(C(=O)O)/[N+]([O-])=C/c1ccccc1
InChIInChI=1S/C13H17NO3/c1-3-10(2)12(13(15)16)14(17)9-11-7-5-4-6-8-11/h4-10,12H,3H2,1-2H3,(H,15,16)/b14-9-
InChIKeyQZTZGBZMSCLHGD-ZROIWOOFSA-N
XLogP2.12
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N2-Benzylidenearginine
CID 219657
potassium (2S)-4-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]pentanoate
CID 127037155
potassium (2S)-3-methyl-2-[[(E)-3-phenylprop-2-enylidene]amino]butanoate
CID 127037628
(R,S)-2-(Benzylidene-amino)-3-methyl-butyric acid methyl ester
CID 11806192
Pentanoic acid, 2-(benzylideneamino)-4-methyl-, methyl ester
CID 599873
3-(2-Methyl-1-oxido-4-phenylimidazol-1-ium-2-yl)propanoic acid
CID 4312240
2-[(4-Fluorophenyl)methylideneamino]propanoic acid
CID 90895765
2-[(3-Boronophenyl)methylideneamino]-4-methylpentanoic acid
CID 177655399
2-[(4-Boronophenyl)methylideneamino]-4-methylpentanoic acid
CID 177657778
(E)-2-(Benzylideneamino)propanoic acid
CID 276778
Methyl 2-(benzylideneamino)-3-methylbutyrate
CID 11053159
CID 13317486
CID 13317486

Frequently Asked Questions

What is the IUPAC name of N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide?
The IUPAC name of N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide (CID 134924968) is N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide.
What is the SMILES notation for N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide?
The canonical SMILES for N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide is CCC(C)C(C(=O)O)/[N+]([O-])=C/c1ccccc1.
What is the InChIKey of N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide?
The InChIKey is QZTZGBZMSCLHGD-ZROIWOOFSA-N. The full InChI is InChI=1S/C13H17NO3/c1-3-10(2)12(13(15)16)14(17)9-11-7-5-4-6-8-11/h4-10,12H,3H2,1-2H3,(H,15,16)/b14-9-.
What are the key properties of N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide?
N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide has a molecular weight of 235.28 g/mol, XLogP of 2.12, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-carboxy-2-methylbutyl)-1-phenylmethanimine oxide is sourced from PubChem (CID 134924968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).