N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide

C12H16BrN3O2 — CID 54991938

IUPACN-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide
SMILESCC(CN(C)C(=O)c1ccc(Br)cc1)/C(N)=N/O
InChIInChI=1S/C12H16BrN3O2/c1-8(11(14)15-18)7-16(2)12(17)9-3-5-10(13)6-4-9/h3-6,8,18H,7H2,1-2H3,(H2,14,15)
InChIKeyFUQXTIRUNMQAAN-UHFFFAOYSA-N
MW314.18 g/mol
LogP1.90
Rot. Bonds4

About N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide

N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide (PubChem CID 54991938) has the molecular formula C12H16BrN3O2 and a molecular weight of 314.18 g/mol. Its IUPAC name is N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide.

Molecular Properties

Compound NameN-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide
PubChem CID54991938
Molecular FormulaC12H16BrN3O2
Molecular Weight314.18 g/mol
Exact Mass313.04
IUPAC NameN-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide
SMILESCC(CN(C)C(=O)c1ccc(Br)cc1)/C(N)=N/O
InChIInChI=1S/C12H16BrN3O2/c1-8(11(14)15-18)7-16(2)12(17)9-3-5-10(13)6-4-9/h3-6,8,18H,7H2,1-2H3,(H2,14,15)
InChIKeyFUQXTIRUNMQAAN-UHFFFAOYSA-N
XLogP1.90
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 51.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-4-fluoro-N-methylbenzamide
CID 107956485
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3,4-dihydroxy-N-methylbenzamide
CID 107728901
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-5-fluoro-N-methylbenzamide
CID 54991594
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-3-bromo-5-chloro-N-methylbenzamide
CID 107940523
4-bromo-N-[(2S)-2-hydroxypropyl]-N-methylbenzamide
CID 146272515
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76910914
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-bromo-N-methylfuran-3-carboxamide
CID 106855764
4-bromo-N-(2-chloropropyl)-N-methylbenzamide
CID 63393521
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromobenzamide
CID 55102187
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-2-bromo-N,5-dimethylbenzamide
CID 81118021
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-3-propan-2-yloxybenzamide
CID 76977902
4-bromo-N-(2,2-difluoroethyl)-N-methylbenzamide
CID 115611577

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide?
The IUPAC name of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide (CID 54991938) is N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide.
What is the SMILES notation for N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide?
The canonical SMILES for N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide is CC(CN(C)C(=O)c1ccc(Br)cc1)/C(N)=N/O.
What is the InChIKey of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide?
The InChIKey is FUQXTIRUNMQAAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrN3O2/c1-8(11(14)15-18)7-16(2)12(17)9-3-5-10(13)6-4-9/h3-6,8,18H,7H2,1-2H3,(H2,14,15).
What are the key properties of N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide?
N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide has a molecular weight of 314.18 g/mol, XLogP of 1.90, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3Z)-3-amino-3-hydroxyimino-2-methylpropyl]-4-bromo-N-methylbenzamide is sourced from PubChem (CID 54991938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).