(4-butoxyphenyl) 4-aminobenzoate

C17H19NO3 — CID 142944256

IUPAC(4-butoxyphenyl) 4-aminobenzoate
SMILESCCCCOc1ccc(OC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H19NO3/c1-2-3-12-20-15-8-10-16(11-9-15)21-17(19)13-4-6-14(18)7-5-13/h4-11H,2-3,12,18H2,1H3
InChIKeyFVOBFCITXXGASN-UHFFFAOYSA-N
MW285.34 g/mol
LogP3.67
Rot. Bonds6

About (4-butoxyphenyl) 4-aminobenzoate

(4-butoxyphenyl) 4-aminobenzoate (PubChem CID 142944256) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (4-butoxyphenyl) 4-aminobenzoate.

Molecular Properties

Compound Name(4-butoxyphenyl) 4-aminobenzoate
PubChem CID142944256
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(4-butoxyphenyl) 4-aminobenzoate
SMILESCCCCOc1ccc(OC(=O)c2ccc(N)cc2)cc1
InChIInChI=1S/C17H19NO3/c1-2-3-12-20-15-8-10-16(11-9-15)21-17(19)13-4-6-14(18)7-5-13/h4-11H,2-3,12,18H2,1H3
InChIKeyFVOBFCITXXGASN-UHFFFAOYSA-N
XLogP3.67
TPSA61.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4-hexoxyphenyl) 4-aminobenzoate
CID 54274650
[4-[5-[4-(4-aminobenzoyl)oxyphenoxy]pentoxy]phenyl] 4-aminobenzoate
CID 144631711
(4-decoxyphenyl) 4-[7-[4-(4-decoxyphenoxy)carbonylphenoxy]heptoxy]benzoate
CID 102342037
[4-(4-undecoxybenzoyl)oxyphenyl] 4-undecoxybenzoate
CID 101367520
(4-heptoxyphenyl) 4-heptoxybenzoate
CID 71365288
[4-(4-octoxybenzoyl)oxyphenyl] 4-pentoxybenzoate
CID 100939275
(4-pentoxyphenyl) 4-hexoxybenzoate
CID 86218202
(4-hexoxyphenyl) 4-nonoxybenzoate
CID 14993431
(4-butoxyphenyl) 4-undecoxybenzoate
CID 21079902
(4-methoxycarbonylphenyl) 4-butoxybenzoate
CID 2833476
(4-methylphenyl) 4-butoxybenzoate
CID 23011518
[4-[6-[4-(4-dodecoxybenzoyl)oxybenzoyl]oxyhexoxycarbonyl]phenyl] 4-dodecoxybenzoate
CID 101359689

Frequently Asked Questions

What is the IUPAC name of (4-butoxyphenyl) 4-aminobenzoate?
The IUPAC name of (4-butoxyphenyl) 4-aminobenzoate (CID 142944256) is (4-butoxyphenyl) 4-aminobenzoate.
What is the SMILES notation for (4-butoxyphenyl) 4-aminobenzoate?
The canonical SMILES for (4-butoxyphenyl) 4-aminobenzoate is CCCCOc1ccc(OC(=O)c2ccc(N)cc2)cc1.
What is the InChIKey of (4-butoxyphenyl) 4-aminobenzoate?
The InChIKey is FVOBFCITXXGASN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO3/c1-2-3-12-20-15-8-10-16(11-9-15)21-17(19)13-4-6-14(18)7-5-13/h4-11H,2-3,12,18H2,1H3.
What are the key properties of (4-butoxyphenyl) 4-aminobenzoate?
(4-butoxyphenyl) 4-aminobenzoate has a molecular weight of 285.34 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-butoxyphenyl) 4-aminobenzoate is sourced from PubChem (CID 142944256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).