[4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate

C21H27NO3 — CID 175121795

IUPAC[4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate
SMILESCC(C)C(CCOC(=O)c1ccccc1)CNOCc1ccccc1
InChIInChI=1S/C21H27NO3/c1-17(2)20(15-22-25-16-18-9-5-3-6-10-18)13-14-24-21(23)19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3
InChIKeyOEJQZIZFCCFTLN-UHFFFAOYSA-N
MW341.45 g/mol
LogP4.23
Rot. Bonds10

About [4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate

[4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate (PubChem CID 175121795) has the molecular formula C21H27NO3 and a molecular weight of 341.45 g/mol. Its IUPAC name is [4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate.

Molecular Properties

Compound Name[4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate
PubChem CID175121795
Molecular FormulaC21H27NO3
Molecular Weight341.45 g/mol
Exact Mass341.20
IUPAC Name[4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate
SMILESCC(C)C(CCOC(=O)c1ccccc1)CNOCc1ccccc1
InChIInChI=1S/C21H27NO3/c1-17(2)20(15-22-25-16-18-9-5-3-6-10-18)13-14-24-21(23)19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3
InChIKeyOEJQZIZFCCFTLN-UHFFFAOYSA-N
XLogP4.23
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.45
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[(3S)-3-(2-bromoethyl)-4-methylpentyl] benzoate
CID 23253601
2-methyl-3-(phenylmethoxyamino)propanoic acid
CID 21019710
2-(3-methylbutoxy)ethyl benzoate
CID 140608731
3-benzamidobutyl benzoate
CID 151154190
benzyl benzoate
CID 2345
[(2R)-3-methyl-2-phenylmethoxycarbonylbutyl] benzoate
CID 178179096
14-methylpentadecyl benzoate
CID 141181298
2-[(2-propan-2-ylphenyl)methoxyamino]ethyl benzoate
CID 158670124
3,3-dimethyl-1-(phenylmethoxyamino)butan-2-ol
CID 130501755
(3-benzoyloxy-4,4-dimethylpentyl) benzoate
CID 150191735
benzyl 4-propan-2-yloxybenzoate
CID 70079883
3-propan-2-yloxypentyl benzoate
CID 174507788

Frequently Asked Questions

What is the IUPAC name of [4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate?
The IUPAC name of [4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate (CID 175121795) is [4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate.
What is the SMILES notation for [4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate?
The canonical SMILES for [4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate is CC(C)C(CCOC(=O)c1ccccc1)CNOCc1ccccc1.
What is the InChIKey of [4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate?
The InChIKey is OEJQZIZFCCFTLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO3/c1-17(2)20(15-22-25-16-18-9-5-3-6-10-18)13-14-24-21(23)19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3.
What are the key properties of [4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate?
[4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate has a molecular weight of 341.45 g/mol, XLogP of 4.23, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-methyl-3-[(phenylmethoxyamino)methyl]pentyl] benzoate is sourced from PubChem (CID 175121795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).