benzyl acetate;N-ethenylpropan-1-amine

C14H21NO2 — CID 161342303

IUPACbenzyl acetate;N-ethenylpropan-1-amine
SMILESC=CNCCC.CC(=O)OCc1ccccc1
InChIInChI=1S/C9H10O2.C5H11N/c1-8(10)11-7-9-5-3-2-4-6-9;1-3-5-6-4-2/h2-6H,7H2,1H3;4,6H,2-3,5H2,1H3
InChIKeyVMVHTBOQEIGCKI-UHFFFAOYSA-N
MW235.33 g/mol
LogP2.88
Rot. Bonds5

About benzyl acetate;N-ethenylpropan-1-amine

benzyl acetate;N-ethenylpropan-1-amine (PubChem CID 161342303) has the molecular formula C14H21NO2 and a molecular weight of 235.33 g/mol. Its IUPAC name is benzyl acetate;N-ethenylpropan-1-amine.

Molecular Properties

Compound Namebenzyl acetate;N-ethenylpropan-1-amine
PubChem CID161342303
Molecular FormulaC14H21NO2
Molecular Weight235.33 g/mol
Exact Mass235.16
IUPAC Namebenzyl acetate;N-ethenylpropan-1-amine
SMILESC=CNCCC.CC(=O)OCc1ccccc1
InChIInChI=1S/C9H10O2.C5H11N/c1-8(10)11-7-9-5-3-2-4-6-9;1-3-5-6-4-2/h2-6H,7H2,1H3;4,6H,2-3,5H2,1H3
InChIKeyVMVHTBOQEIGCKI-UHFFFAOYSA-N
XLogP2.88
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.33
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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benzyl acetate;formonitrile
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benzyl acetate;butyl acetate
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benzyl acetate;carbon monoxide;chromium
CID 11196913
[(2S)-2-(phenylmethoxycarbonylamino)but-3-enyl] acetate
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benzyl acetate;benzyl benzoate
CID 158805672
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[4-[4-(N-[4-[4-(acetyloxymethyl)phenyl]phenyl]-4-phenylanilino)phenyl]phenyl]methyl acetate
CID 14669999
benzyl acetate;ethyl (2R)-2-(3-chloropropylamino)propanoate
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Frequently Asked Questions

What is the IUPAC name of benzyl acetate;N-ethenylpropan-1-amine?
The IUPAC name of benzyl acetate;N-ethenylpropan-1-amine (CID 161342303) is benzyl acetate;N-ethenylpropan-1-amine.
What is the SMILES notation for benzyl acetate;N-ethenylpropan-1-amine?
The canonical SMILES for benzyl acetate;N-ethenylpropan-1-amine is C=CNCCC.CC(=O)OCc1ccccc1.
What is the InChIKey of benzyl acetate;N-ethenylpropan-1-amine?
The InChIKey is VMVHTBOQEIGCKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10O2.C5H11N/c1-8(10)11-7-9-5-3-2-4-6-9;1-3-5-6-4-2/h2-6H,7H2,1H3;4,6H,2-3,5H2,1H3.
What are the key properties of benzyl acetate;N-ethenylpropan-1-amine?
benzyl acetate;N-ethenylpropan-1-amine has a molecular weight of 235.33 g/mol, XLogP of 2.88, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl acetate;N-ethenylpropan-1-amine is sourced from PubChem (CID 161342303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).