ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate

C21H27NO2 — CID 126635118

IUPACethyl 3-[(pentylamino)methyl]-4-phenylbenzoate
SMILESCCCCCNCc1cc(C(=O)OCC)ccc1-c1ccccc1
InChIInChI=1S/C21H27NO2/c1-3-5-9-14-22-16-19-15-18(21(23)24-4-2)12-13-20(19)17-10-7-6-8-11-17/h6-8,10-13,15,22H,3-5,9,14,16H2,1-2H3
InChIKeyQWMRXDULSWPINZ-UHFFFAOYSA-N
MW325.45 g/mol
LogP4.81
Rot. Bonds9

About ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate

ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate (PubChem CID 126635118) has the molecular formula C21H27NO2 and a molecular weight of 325.45 g/mol. Its IUPAC name is ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate.

Molecular Properties

Compound Nameethyl 3-[(pentylamino)methyl]-4-phenylbenzoate
PubChem CID126635118
Molecular FormulaC21H27NO2
Molecular Weight325.45 g/mol
Exact Mass325.20
IUPAC Nameethyl 3-[(pentylamino)methyl]-4-phenylbenzoate
SMILESCCCCCNCc1cc(C(=O)OCC)ccc1-c1ccccc1
InChIInChI=1S/C21H27NO2/c1-3-5-9-14-22-16-19-15-18(21(23)24-4-2)12-13-20(19)17-10-7-6-8-11-17/h6-8,10-13,15,22H,3-5,9,14,16H2,1-2H3
InChIKeyQWMRXDULSWPINZ-UHFFFAOYSA-N
XLogP4.81
TPSA38.33 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 ≤ 54.81
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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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate?
The IUPAC name of ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate (CID 126635118) is ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate.
What is the SMILES notation for ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate?
The canonical SMILES for ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate is CCCCCNCc1cc(C(=O)OCC)ccc1-c1ccccc1.
What is the InChIKey of ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate?
The InChIKey is QWMRXDULSWPINZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27NO2/c1-3-5-9-14-22-16-19-15-18(21(23)24-4-2)12-13-20(19)17-10-7-6-8-11-17/h6-8,10-13,15,22H,3-5,9,14,16H2,1-2H3.
What are the key properties of ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate?
ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate has a molecular weight of 325.45 g/mol, XLogP of 4.81, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(pentylamino)methyl]-4-phenylbenzoate is sourced from PubChem (CID 126635118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).