octyl 4-amino-3-phenylbutanoate

C18H29NO2 — CID 69403918

IUPACoctyl 4-amino-3-phenylbutanoate
SMILESCCCCCCCCOC(=O)CC(CN)c1ccccc1
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-10-13-21-18(20)14-17(15-19)16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15,19H2,1H3
InChIKeyAPTGOTWYHCBMFT-UHFFFAOYSA-N
MW291.43 g/mol
LogP4.02
Rot. Bonds11

About octyl 4-amino-3-phenylbutanoate

octyl 4-amino-3-phenylbutanoate (PubChem CID 69403918) has the molecular formula C18H29NO2 and a molecular weight of 291.43 g/mol. Its IUPAC name is octyl 4-amino-3-phenylbutanoate.

Molecular Properties

Compound Nameoctyl 4-amino-3-phenylbutanoate
PubChem CID69403918
Molecular FormulaC18H29NO2
Molecular Weight291.43 g/mol
Exact Mass291.22
IUPAC Nameoctyl 4-amino-3-phenylbutanoate
SMILESCCCCCCCCOC(=O)CC(CN)c1ccccc1
InChIInChI=1S/C18H29NO2/c1-2-3-4-5-6-10-13-21-18(20)14-17(15-19)16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15,19H2,1H3
InChIKeyAPTGOTWYHCBMFT-UHFFFAOYSA-N
XLogP4.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.43
LogP ≤ 54.02
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

(3S)-5-butoxy-5-oxo-3-phenylpentanoic acid
CID 45116505
diundecyl 2-phenylbutanedioate
CID 101304510
didodecyl 2-phenylbutanedioate
CID 101304511
pentyl 3-amino-3-phenylpropanoate;hydrochloride
CID 3071047
methyl (3R)-4-amino-3-phenylbutanoate
CID 13314421
7-phenyldodecyl hydrogen carbonate
CID 67181032
dihexyl 2-phenylpropanedioate
CID 19931020
methyl 4-amino-3-phenylbutanoate;hydrochloride
CID 68748102
pentyl (2R)-2-hydroxy-2-phenylacetate
CID 67071786
1-O-heptyl 5-O-(5-methoxy-3-phenylpentyl) pentanedioate
CID 91718732
octadecyl 3-(4-hydroxyphenyl)heptanoate
CID 174400127
dodecyl 2-phenyl-2-sulfanylacetate
CID 22981929

Frequently Asked Questions

What is the IUPAC name of octyl 4-amino-3-phenylbutanoate?
The IUPAC name of octyl 4-amino-3-phenylbutanoate (CID 69403918) is octyl 4-amino-3-phenylbutanoate.
What is the SMILES notation for octyl 4-amino-3-phenylbutanoate?
The canonical SMILES for octyl 4-amino-3-phenylbutanoate is CCCCCCCCOC(=O)CC(CN)c1ccccc1.
What is the InChIKey of octyl 4-amino-3-phenylbutanoate?
The InChIKey is APTGOTWYHCBMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-2-3-4-5-6-10-13-21-18(20)14-17(15-19)16-11-8-7-9-12-16/h7-9,11-12,17H,2-6,10,13-15,19H2,1H3.
What are the key properties of octyl 4-amino-3-phenylbutanoate?
octyl 4-amino-3-phenylbutanoate has a molecular weight of 291.43 g/mol, XLogP of 4.02, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for octyl 4-amino-3-phenylbutanoate is sourced from PubChem (CID 69403918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).