3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide

C13H16BrNO3 — CID 87521421

IUPAC3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide
SMILESCON(C)C(=O)c1cccc(Br)c1OCC1CC1
InChIInChI=1S/C13H16BrNO3/c1-15(17-2)13(16)10-4-3-5-11(14)12(10)18-8-9-6-7-9/h3-5,9H,6-8H2,1-2H3
InChIKeyNNKNOBCHILFLOH-UHFFFAOYSA-N
MW314.18 g/mol
LogP2.87
Rot. Bonds5

About 3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide

3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide (PubChem CID 87521421) has the molecular formula C13H16BrNO3 and a molecular weight of 314.18 g/mol. Its IUPAC name is 3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide.

Molecular Properties

Compound Name3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide
PubChem CID87521421
Molecular FormulaC13H16BrNO3
Molecular Weight314.18 g/mol
Exact Mass313.03
IUPAC Name3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide
SMILESCON(C)C(=O)c1cccc(Br)c1OCC1CC1
InChIInChI=1S/C13H16BrNO3/c1-15(17-2)13(16)10-4-3-5-11(14)12(10)18-8-9-6-7-9/h3-5,9H,6-8H2,1-2H3
InChIKeyNNKNOBCHILFLOH-UHFFFAOYSA-N
XLogP2.87
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.18
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-methoxy-N-methylbenzamide
CID 46318655
2-[3-bromo-2-(cyclopropylmethoxy)phenyl]acetic acid
CID 117458880
3-bromo-2-(cyclopropylmethoxymethoxy)benzoic acid
CID 106929648
2-[3-bromo-2-(cyclopropylmethoxy)anilino]benzoic acid
CID 156702945
3-[3-bromo-2-(cyclopropylmethoxy)phenyl]propanoic acid
CID 117481659
1-bromo-2-(cyclopropylmethoxy)-3-fluorobenzene
CID 59382984
1-[2-(cyclopropylmethoxy)-3-methoxyphenyl]ethanone
CID 117314118
1-N,4-N-dimethoxy-1-N,4-N-dimethylnaphthalene-1,4-dicarboxamide
CID 71406304
N-[[3-bromo-2-(cyclopropylmethoxy)phenyl]methyl]hydroxylamine
CID 59724543
1-[3-chloro-2-(cyclopropylmethoxy)phenyl]ethanone
CID 84689440
2,3-dihydroxy-N-methoxy-N-methylbenzamide
CID 114344880
2-(cyclopropylmethoxy)-3-fluorobenzoic acid
CID 62650953

Frequently Asked Questions

What is the IUPAC name of 3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide?
The IUPAC name of 3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide (CID 87521421) is 3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide.
What is the SMILES notation for 3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide?
The canonical SMILES for 3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide is CON(C)C(=O)c1cccc(Br)c1OCC1CC1.
What is the InChIKey of 3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide?
The InChIKey is NNKNOBCHILFLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16BrNO3/c1-15(17-2)13(16)10-4-3-5-11(14)12(10)18-8-9-6-7-9/h3-5,9H,6-8H2,1-2H3.
What are the key properties of 3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide?
3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide has a molecular weight of 314.18 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-2-(cyclopropylmethoxy)-N-methoxy-N-methylbenzamide is sourced from PubChem (CID 87521421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).