octyl 3-(benzylamino)butanoate

C19H31NO2 — CID 69218907

IUPACoctyl 3-(benzylamino)butanoate
SMILESCCCCCCCCOC(=O)CC(C)NCc1ccccc1
InChIInChI=1S/C19H31NO2/c1-3-4-5-6-7-11-14-22-19(21)15-17(2)20-16-18-12-9-8-10-13-18/h8-10,12-13,17,20H,3-7,11,14-16H2,1-2H3
InChIKeyHYWCFWKYAFHPHF-UHFFFAOYSA-N
MW305.46 g/mol
LogP4.46
Rot. Bonds12

About octyl 3-(benzylamino)butanoate

octyl 3-(benzylamino)butanoate (PubChem CID 69218907) has the molecular formula C19H31NO2 and a molecular weight of 305.46 g/mol. Its IUPAC name is octyl 3-(benzylamino)butanoate.

Molecular Properties

Compound Nameoctyl 3-(benzylamino)butanoate
PubChem CID69218907
Molecular FormulaC19H31NO2
Molecular Weight305.46 g/mol
Exact Mass305.24
IUPAC Nameoctyl 3-(benzylamino)butanoate
SMILESCCCCCCCCOC(=O)CC(C)NCc1ccccc1
InChIInChI=1S/C19H31NO2/c1-3-4-5-6-7-11-14-22-19(21)15-17(2)20-16-18-12-9-8-10-13-18/h8-10,12-13,17,20H,3-7,11,14-16H2,1-2H3
InChIKeyHYWCFWKYAFHPHF-UHFFFAOYSA-N
XLogP4.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.46
LogP ≤ 54.46
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

methyl 3-(benzylamino)butanoate
CID 13416927
butyl 3-(benzylamino)-3-phenylpropanoate
CID 69218913
5-(benzylamino)hexan-3-one
CID 10998159
dihexyl 2-benzylbutanedioate
CID 71443446
octyl 2-phenylacetate;oxophosphanium
CID 160645862
N-benzylnonadecan-2-amine;hydrochloride
CID 173191574
(2R)-N-benzylheptan-2-amine
CID 14923313
4-O-benzyl 1-O-octyl butanedioate
CID 528266
dodecyl 2-[benzyl(methyl)amino]acetate
CID 101127570
1-O-decyl 10-O-(3-phenylpropyl) decanedioate
CID 91710196
1-O-decyl 5-O-(2-phenylethyl) pentanedioate
CID 91703319
5-phenylpentyl octanoate
CID 102283660

Frequently Asked Questions

What is the IUPAC name of octyl 3-(benzylamino)butanoate?
The IUPAC name of octyl 3-(benzylamino)butanoate (CID 69218907) is octyl 3-(benzylamino)butanoate.
What is the SMILES notation for octyl 3-(benzylamino)butanoate?
The canonical SMILES for octyl 3-(benzylamino)butanoate is CCCCCCCCOC(=O)CC(C)NCc1ccccc1.
What is the InChIKey of octyl 3-(benzylamino)butanoate?
The InChIKey is HYWCFWKYAFHPHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31NO2/c1-3-4-5-6-7-11-14-22-19(21)15-17(2)20-16-18-12-9-8-10-13-18/h8-10,12-13,17,20H,3-7,11,14-16H2,1-2H3.
What are the key properties of octyl 3-(benzylamino)butanoate?
octyl 3-(benzylamino)butanoate has a molecular weight of 305.46 g/mol, XLogP of 4.46, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 3-(benzylamino)butanoate is sourced from PubChem (CID 69218907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).