butyl acetate;N-prop-2-enylprop-2-en-1-amine

C12H23NO2 — CID 175248136

IUPACbutyl acetate;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC=C.CCCCOC(C)=O
InChIInChI=1S/C6H11N.C6H12O2/c1-3-5-7-6-4-2;1-3-4-5-8-6(2)7/h3-4,7H,1-2,5-6H2;3-5H2,1-2H3
InChIKeyHPBKVVCMMUQTJS-UHFFFAOYSA-N
MW213.32 g/mol
LogP2.30
Rot. Bonds7

About butyl acetate;N-prop-2-enylprop-2-en-1-amine

butyl acetate;N-prop-2-enylprop-2-en-1-amine (PubChem CID 175248136) has the molecular formula C12H23NO2 and a molecular weight of 213.32 g/mol. Its IUPAC name is butyl acetate;N-prop-2-enylprop-2-en-1-amine.

Molecular Properties

Compound Namebutyl acetate;N-prop-2-enylprop-2-en-1-amine
PubChem CID175248136
Molecular FormulaC12H23NO2
Molecular Weight213.32 g/mol
Exact Mass213.17
IUPAC Namebutyl acetate;N-prop-2-enylprop-2-en-1-amine
SMILESC=CCNCC=C.CCCCOC(C)=O
InChIInChI=1S/C6H11N.C6H12O2/c1-3-5-7-6-4-2;1-3-4-5-8-6(2)7/h3-4,7H,1-2,5-6H2;3-5H2,1-2H3
InChIKeyHPBKVVCMMUQTJS-UHFFFAOYSA-N
XLogP2.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.32
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 159701402
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CID 158061279
ethene;nonyl acetate
CID 170451195
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CID 137406148
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CID 537536
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CID 175016872

Frequently Asked Questions

What is the IUPAC name of butyl acetate;N-prop-2-enylprop-2-en-1-amine?
The IUPAC name of butyl acetate;N-prop-2-enylprop-2-en-1-amine (CID 175248136) is butyl acetate;N-prop-2-enylprop-2-en-1-amine.
What is the SMILES notation for butyl acetate;N-prop-2-enylprop-2-en-1-amine?
The canonical SMILES for butyl acetate;N-prop-2-enylprop-2-en-1-amine is C=CCNCC=C.CCCCOC(C)=O.
What is the InChIKey of butyl acetate;N-prop-2-enylprop-2-en-1-amine?
The InChIKey is HPBKVVCMMUQTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C6H12O2/c1-3-5-7-6-4-2;1-3-4-5-8-6(2)7/h3-4,7H,1-2,5-6H2;3-5H2,1-2H3.
What are the key properties of butyl acetate;N-prop-2-enylprop-2-en-1-amine?
butyl acetate;N-prop-2-enylprop-2-en-1-amine has a molecular weight of 213.32 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for butyl acetate;N-prop-2-enylprop-2-en-1-amine is sourced from PubChem (CID 175248136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).