(4-hexylphenyl) 4-amino-2-ethylbutanoate

C18H29NO2 — CID 134404724

IUPAC(4-hexylphenyl) 4-amino-2-ethylbutanoate
SMILESCCCCCCc1ccc(OC(=O)C(CC)CCN)cc1
InChIInChI=1S/C18H29NO2/c1-3-5-6-7-8-15-9-11-17(12-10-15)21-18(20)16(4-2)13-14-19/h9-12,16H,3-8,13-14,19H2,1-2H3
InChIKeyPMQHSQHPWDAAGN-UHFFFAOYSA-N
MW291.44 g/mol
LogP4.09
Rot. Bonds10

About (4-hexylphenyl) 4-amino-2-ethylbutanoate

(4-hexylphenyl) 4-amino-2-ethylbutanoate (PubChem CID 134404724) has the molecular formula C18H29NO2 and a molecular weight of 291.44 g/mol. Its IUPAC name is (4-hexylphenyl) 4-amino-2-ethylbutanoate.

Molecular Properties

Compound Name(4-hexylphenyl) 4-amino-2-ethylbutanoate
PubChem CID134404724
Molecular FormulaC18H29NO2
Molecular Weight291.44 g/mol
Exact Mass291.22
IUPAC Name(4-hexylphenyl) 4-amino-2-ethylbutanoate
SMILESCCCCCCc1ccc(OC(=O)C(CC)CCN)cc1
InChIInChI=1S/C18H29NO2/c1-3-5-6-7-8-15-9-11-17(12-10-15)21-18(20)16(4-2)13-14-19/h9-12,16H,3-8,13-14,19H2,1-2H3
InChIKeyPMQHSQHPWDAAGN-UHFFFAOYSA-N
XLogP4.09
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.44
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4-hydroxyphenyl) 2-ethyltetradecanoate
CID 57022734
(4-tetradecylphenyl) 2-phosphanyloxyhexanoate
CID 57258947
phenyl 2-ethyloctanoate
CID 54211656
[4-[6-[6-[4-(2-hexyldecanoyloxy)phenyl]hexyl-(4-hydroxybutyl)amino]hexyl]phenyl] 2-hexyldecanoate
CID 169242939
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
(4-decylphenyl) acetate
CID 57064765
butyl (4-decylphenyl) carbonate
CID 118690266
[4-(4-heptylphenyl)phenyl] 2-chloro-3-methylpentanoate
CID 139882355
(4-decylphenyl) heptyl carbonate
CID 118690290
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
phenyl 2-ethylhexanoate
CID 11106897

Frequently Asked Questions

What is the IUPAC name of (4-hexylphenyl) 4-amino-2-ethylbutanoate?
The IUPAC name of (4-hexylphenyl) 4-amino-2-ethylbutanoate (CID 134404724) is (4-hexylphenyl) 4-amino-2-ethylbutanoate.
What is the SMILES notation for (4-hexylphenyl) 4-amino-2-ethylbutanoate?
The canonical SMILES for (4-hexylphenyl) 4-amino-2-ethylbutanoate is CCCCCCc1ccc(OC(=O)C(CC)CCN)cc1.
What is the InChIKey of (4-hexylphenyl) 4-amino-2-ethylbutanoate?
The InChIKey is PMQHSQHPWDAAGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO2/c1-3-5-6-7-8-15-9-11-17(12-10-15)21-18(20)16(4-2)13-14-19/h9-12,16H,3-8,13-14,19H2,1-2H3.
What are the key properties of (4-hexylphenyl) 4-amino-2-ethylbutanoate?
(4-hexylphenyl) 4-amino-2-ethylbutanoate has a molecular weight of 291.44 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-hexylphenyl) 4-amino-2-ethylbutanoate is sourced from PubChem (CID 134404724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).