[benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate

C17H25NO2 — CID 163239330

IUPAC[benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate
SMILESC=CCCCN(Cc1ccccc1)OC(=O)C(C)(C)C
InChIInChI=1S/C17H25NO2/c1-5-6-10-13-18(20-16(19)17(2,3)4)14-15-11-8-7-9-12-15/h5,7-9,11-12H,1,6,10,13-14H2,2-4H3
InChIKeyLLWCQDKFQUUXPA-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.96
Rot. Bonds7

About [benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate

[benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate (PubChem CID 163239330) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is [benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate
PubChem CID163239330
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Name[benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate
SMILESC=CCCCN(Cc1ccccc1)OC(=O)C(C)(C)C
InChIInChI=1S/C17H25NO2/c1-5-6-10-13-18(20-16(19)17(2,3)4)14-15-11-8-7-9-12-15/h5,7-9,11-12H,1,6,10,13-14H2,2-4H3
InChIKeyLLWCQDKFQUUXPA-UHFFFAOYSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate?
The IUPAC name of [benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate (CID 163239330) is [benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate.
What is the SMILES notation for [benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate?
The canonical SMILES for [benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate is C=CCCCN(Cc1ccccc1)OC(=O)C(C)(C)C.
What is the InChIKey of [benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate?
The InChIKey is LLWCQDKFQUUXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-5-6-10-13-18(20-16(19)17(2,3)4)14-15-11-8-7-9-12-15/h5,7-9,11-12H,1,6,10,13-14H2,2-4H3.
What are the key properties of [benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate?
[benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate has a molecular weight of 275.39 g/mol, XLogP of 3.96, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl(pent-4-enyl)amino] 2,2-dimethylpropanoate is sourced from PubChem (CID 163239330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).