[4-(aminomethyl)phenyl] 4-butylbenzoate

C18H21NO2 — CID 170875302

IUPAC[4-(aminomethyl)phenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc(CN)cc2)cc1
InChIInChI=1S/C18H21NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4,13,19H2,1H3
InChIKeyMATMWWDCGGZYHT-UHFFFAOYSA-N
MW283.37 g/mol
LogP3.71
Rot. Bonds6

About [4-(aminomethyl)phenyl] 4-butylbenzoate

[4-(aminomethyl)phenyl] 4-butylbenzoate (PubChem CID 170875302) has the molecular formula C18H21NO2 and a molecular weight of 283.37 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl] 4-butylbenzoate.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl] 4-butylbenzoate
PubChem CID170875302
Molecular FormulaC18H21NO2
Molecular Weight283.37 g/mol
Exact Mass283.16
IUPAC Name[4-(aminomethyl)phenyl] 4-butylbenzoate
SMILESCCCCc1ccc(C(=O)Oc2ccc(CN)cc2)cc1
InChIInChI=1S/C18H21NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4,13,19H2,1H3
InChIKeyMATMWWDCGGZYHT-UHFFFAOYSA-N
XLogP3.71
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
[4-[4-[3-[4-[4-(4-butylbenzoyl)oxybenzoyl]oxyphenyl]phenyl]phenoxy]carbonylphenyl] 4-butylbenzoate
CID 58084959
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
(4-butylphenyl) 4-(4-trimethylsilylbutyl)benzoate
CID 19972182
[4-(4-fluorobenzoyl)oxyphenyl] 4-pentylbenzoate
CID 71322059
(4-butylphenyl) 4-hex-5-enylbenzoate
CID 19972212
(3,4-dimethylphenyl) 4-butylbenzoate
CID 91723742
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl] 4-butylbenzoate?
The IUPAC name of [4-(aminomethyl)phenyl] 4-butylbenzoate (CID 170875302) is [4-(aminomethyl)phenyl] 4-butylbenzoate.
What is the SMILES notation for [4-(aminomethyl)phenyl] 4-butylbenzoate?
The canonical SMILES for [4-(aminomethyl)phenyl] 4-butylbenzoate is CCCCc1ccc(C(=O)Oc2ccc(CN)cc2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl] 4-butylbenzoate?
The InChIKey is MATMWWDCGGZYHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NO2/c1-2-3-4-14-5-9-16(10-6-14)18(20)21-17-11-7-15(13-19)8-12-17/h5-12H,2-4,13,19H2,1H3.
What are the key properties of [4-(aminomethyl)phenyl] 4-butylbenzoate?
[4-(aminomethyl)phenyl] 4-butylbenzoate has a molecular weight of 283.37 g/mol, XLogP of 3.71, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl] 4-butylbenzoate is sourced from PubChem (CID 170875302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).