(3-phenylpropylamino) benzoate

C16H17NO2 — CID 87745139

IUPAC(3-phenylpropylamino) benzoate
SMILESO=C(ONCCCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO2/c18-16(15-11-5-2-6-12-15)19-17-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12,17H,7,10,13H2
InChIKeyXBKIMLQSIXNRRM-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.98
Rot. Bonds6

About (3-phenylpropylamino) benzoate

(3-phenylpropylamino) benzoate (PubChem CID 87745139) has the molecular formula C16H17NO2 and a molecular weight of 255.32 g/mol. Its IUPAC name is (3-phenylpropylamino) benzoate.

Molecular Properties

Compound Name(3-phenylpropylamino) benzoate
PubChem CID87745139
Molecular FormulaC16H17NO2
Molecular Weight255.32 g/mol
Exact Mass255.13
IUPAC Name(3-phenylpropylamino) benzoate
SMILESO=C(ONCCCc1ccccc1)c1ccccc1
InChIInChI=1S/C16H17NO2/c18-16(15-11-5-2-6-12-15)19-17-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12,17H,7,10,13H2
InChIKeyXBKIMLQSIXNRRM-UHFFFAOYSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[3-(5-hydroxypentanoylamino)propylamino] benzoate
CID 126587234
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
(2-methyl-5-phenylpentan-2-yl) benzoate
CID 118040368
[2-(difluoromethoxy)ethylamino] benzoate
CID 163530382
2-(2-phenylethylamino)ethyl benzoate
CID 82532113
4-(2-phenylethylamino)butyl benzoate
CID 70832782
[[5-(benzoyloxyamino)-6-(methylamino)-6-oxohexyl]amino] benzoate
CID 134386730
3-phenylpropylurea;hydrochloride
CID 174579396
3-phenyl-N-(2-phenylethyl)propan-1-amine;hydrochloride
CID 54603294
N-(3-phenylpropyl)hydroxylamine;hydrobromide
CID 175175085
(carboxyamino)carbamic acid;3-phenylpropylbenzene;hydroiodide
CID 162266552
[2-[(4R)-4-hydroxypyrrolidin-3-yl]ethylamino] benzoate
CID 163737492

Frequently Asked Questions

What is the IUPAC name of (3-phenylpropylamino) benzoate?
The IUPAC name of (3-phenylpropylamino) benzoate (CID 87745139) is (3-phenylpropylamino) benzoate.
What is the SMILES notation for (3-phenylpropylamino) benzoate?
The canonical SMILES for (3-phenylpropylamino) benzoate is O=C(ONCCCc1ccccc1)c1ccccc1.
What is the InChIKey of (3-phenylpropylamino) benzoate?
The InChIKey is XBKIMLQSIXNRRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2/c18-16(15-11-5-2-6-12-15)19-17-13-7-10-14-8-3-1-4-9-14/h1-6,8-9,11-12,17H,7,10,13H2.
What are the key properties of (3-phenylpropylamino) benzoate?
(3-phenylpropylamino) benzoate has a molecular weight of 255.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenylpropylamino) benzoate is sourced from PubChem (CID 87745139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).