benzyl 4-[(pentylamino)methyl]benzoate

C20H25NO2 — CID 167312129

IUPACbenzyl 4-[(pentylamino)methyl]benzoate
SMILESCCCCCNCc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H25NO2/c1-2-3-7-14-21-15-17-10-12-19(13-11-17)20(22)23-16-18-8-5-4-6-9-18/h4-6,8-13,21H,2-3,7,14-16H2,1H3
InChIKeySPZZCUDJBPVBJT-UHFFFAOYSA-N
MW311.43 g/mol
LogP4.32
Rot. Bonds9

About benzyl 4-[(pentylamino)methyl]benzoate

benzyl 4-[(pentylamino)methyl]benzoate (PubChem CID 167312129) has the molecular formula C20H25NO2 and a molecular weight of 311.43 g/mol. Its IUPAC name is benzyl 4-[(pentylamino)methyl]benzoate.

Molecular Properties

Compound Namebenzyl 4-[(pentylamino)methyl]benzoate
PubChem CID167312129
Molecular FormulaC20H25NO2
Molecular Weight311.43 g/mol
Exact Mass311.19
IUPAC Namebenzyl 4-[(pentylamino)methyl]benzoate
SMILESCCCCCNCc1ccc(C(=O)OCc2ccccc2)cc1
InChIInChI=1S/C20H25NO2/c1-2-3-7-14-21-15-17-10-12-19(13-11-17)20(22)23-16-18-8-5-4-6-9-18/h4-6,8-13,21H,2-3,7,14-16H2,1H3
InChIKeySPZZCUDJBPVBJT-UHFFFAOYSA-N
XLogP4.32
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.43
LogP ≤ 54.32
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

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benzyl 4-acetylbenzoate
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benzyl 4-[(cyclopropylamino)methyl]benzoate
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azane;N-benzylbutan-1-amine
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N-[(4-phenoxyphenyl)methyl]pentan-1-amine
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Frequently Asked Questions

What is the IUPAC name of benzyl 4-[(pentylamino)methyl]benzoate?
The IUPAC name of benzyl 4-[(pentylamino)methyl]benzoate (CID 167312129) is benzyl 4-[(pentylamino)methyl]benzoate.
What is the SMILES notation for benzyl 4-[(pentylamino)methyl]benzoate?
The canonical SMILES for benzyl 4-[(pentylamino)methyl]benzoate is CCCCCNCc1ccc(C(=O)OCc2ccccc2)cc1.
What is the InChIKey of benzyl 4-[(pentylamino)methyl]benzoate?
The InChIKey is SPZZCUDJBPVBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25NO2/c1-2-3-7-14-21-15-17-10-12-19(13-11-17)20(22)23-16-18-8-5-4-6-9-18/h4-6,8-13,21H,2-3,7,14-16H2,1H3.
What are the key properties of benzyl 4-[(pentylamino)methyl]benzoate?
benzyl 4-[(pentylamino)methyl]benzoate has a molecular weight of 311.43 g/mol, XLogP of 4.32, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[(pentylamino)methyl]benzoate is sourced from PubChem (CID 167312129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).