3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate

C20H23NO3 — CID 54202693

IUPAC3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate
SMILESCCC(=O)OCCCc1ccc(C(=O)c2ccc(CN)cc2)cc1
InChIInChI=1S/C20H23NO3/c1-2-19(22)24-13-3-4-15-5-9-17(10-6-15)20(23)18-11-7-16(14-21)8-12-18/h5-12H,2-4,13-14,21H2,1H3
InChIKeyPQJICUDMQVUOIV-UHFFFAOYSA-N
MW325.41 g/mol
LogP3.26
Rot. Bonds8

About 3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate

3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate (PubChem CID 54202693) has the molecular formula C20H23NO3 and a molecular weight of 325.41 g/mol. Its IUPAC name is 3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate.

Molecular Properties

Compound Name3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate
PubChem CID54202693
Molecular FormulaC20H23NO3
Molecular Weight325.41 g/mol
Exact Mass325.17
IUPAC Name3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate
SMILESCCC(=O)OCCCc1ccc(C(=O)c2ccc(CN)cc2)cc1
InChIInChI=1S/C20H23NO3/c1-2-19(22)24-13-3-4-15-5-9-17(10-6-15)20(23)18-11-7-16(14-21)8-12-18/h5-12H,2-4,13-14,21H2,1H3
InChIKeyPQJICUDMQVUOIV-UHFFFAOYSA-N
XLogP3.26
TPSA69.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.41
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[4-(aminomethyl)phenyl]methyl propanoate
CID 166101936
6-[4-(4-methylphenyl)phenyl]hexyl propanoate
CID 101128316
(4-methoxyphenyl) 4-(6-propanoyloxyhexyl)benzoate
CID 101128329
[3-(aminomethyl)phenyl]-(4-propylphenyl)methanone
CID 116917494
6-[4-[(E)-1-(4-methylphenyl)prop-1-en-2-yl]phenyl]hexyl propanoate
CID 177477385
[4-(aminomethyl)phenyl] 4-butylbenzoate
CID 170875302
[4-(aminomethyl)phenyl] propanoate
CID 23063742
ethyl propanoate;2-(4-methylphenyl)ethyl propanoate
CID 156540203
(4-butylphenyl)-(4-hydroxyphenyl)methanone
CID 22132679
[4-(aminomethyl)phenyl] 4-heptylbenzoate
CID 170875303
4-(aminomethyl)-N-[2-(4-butoxyphenyl)ethyl]benzamide;hydrochloride
CID 119284651
3-(2-phenylethylamino)propyl propanoate
CID 82532105

Frequently Asked Questions

What is the IUPAC name of 3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate?
The IUPAC name of 3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate (CID 54202693) is 3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate.
What is the SMILES notation for 3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate?
The canonical SMILES for 3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate is CCC(=O)OCCCc1ccc(C(=O)c2ccc(CN)cc2)cc1.
What is the InChIKey of 3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate?
The InChIKey is PQJICUDMQVUOIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO3/c1-2-19(22)24-13-3-4-15-5-9-17(10-6-15)20(23)18-11-7-16(14-21)8-12-18/h5-12H,2-4,13-14,21H2,1H3.
What are the key properties of 3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate?
3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate has a molecular weight of 325.41 g/mol, XLogP of 3.26, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[4-(aminomethyl)benzoyl]phenyl]propyl propanoate is sourced from PubChem (CID 54202693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).