[4-(aminomethyl)phenyl] 4-heptylbenzoate

C21H27NO2 — CID 170875303

IUPAC[4-(aminomethyl)phenyl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(CN)cc2)cc1
InChIInChI=1S/C21H27NO2/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)21(23)24-20-14-10-18(16-22)11-15-20/h8-15H,2-7,16,22H2,1H3
InChIKeyZSNNCYULSWVVAI-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.88
Rot. Bonds9

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

[4-(aminomethyl)phenyl] 4-heptylbenzoate (PubChem CID 170875303) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is [4-(aminomethyl)phenyl] 4-heptylbenzoate.

Molecular Properties

Compound Name[4-(aminomethyl)phenyl] 4-heptylbenzoate
PubChem CID170875303
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Name[4-(aminomethyl)phenyl] 4-heptylbenzoate
SMILESCCCCCCCc1ccc(C(=O)Oc2ccc(CN)cc2)cc1
InChIInChI=1S/C21H27NO2/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)21(23)24-20-14-10-18(16-22)11-15-20/h8-15H,2-7,16,22H2,1H3
InChIKeyZSNNCYULSWVVAI-UHFFFAOYSA-N
XLogP4.88
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.45
LogP ≤ 54.88
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-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
(4-hexylphenyl) 4-(4-pentylphenyl)benzoate
CID 54371034
bis(4-butylphenyl) benzene-1,4-dicarboxylate
CID 624550
(4-heptylphenyl) 4-decoxybenzoate
CID 19992749
(4-sulfanylphenyl) 4-hexylbenzoate
CID 173376216
bis[4-(4-pentylphenoxy)carbonylphenyl] benzene-1,3-dicarboxylate
CID 101117986
4-[4-(4-octylbenzoyl)oxybenzoyl]oxybenzoic acid;hydrochloride
CID 67781313
[4-(4-ethylphenyl)phenyl] 4-heptylbenzoate
CID 54078872
(4-nonoxyphenyl) 4-pentylbenzoate
CID 71335502
(4-methylphenyl) 4-pentylbenzoate
CID 22089472
phenyl 4-octadecylbenzoate
CID 23321542
(4-nonylphenyl) 4-octoxycarbonyloxybenzoate
CID 14298165

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)phenyl] 4-heptylbenzoate?
The IUPAC name of [4-(aminomethyl)phenyl] 4-heptylbenzoate (CID 170875303) is [4-(aminomethyl)phenyl] 4-heptylbenzoate.
What is the SMILES notation for [4-(aminomethyl)phenyl] 4-heptylbenzoate?
The canonical SMILES for [4-(aminomethyl)phenyl] 4-heptylbenzoate is CCCCCCCc1ccc(C(=O)Oc2ccc(CN)cc2)cc1.
What is the InChIKey of [4-(aminomethyl)phenyl] 4-heptylbenzoate?
The InChIKey is ZSNNCYULSWVVAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-2-3-4-5-6-7-17-8-12-19(13-9-17)21(23)24-20-14-10-18(16-22)11-15-20/h8-15H,2-7,16,22H2,1H3.
What are the key properties of [4-(aminomethyl)phenyl] 4-heptylbenzoate?
[4-(aminomethyl)phenyl] 4-heptylbenzoate has a molecular weight of 325.45 g/mol, XLogP of 4.88, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)phenyl] 4-heptylbenzoate is sourced from PubChem (CID 170875303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).