2-(benzylamino)ethyl propanoate

C12H17NO2 — CID 10988499

IUPAC2-(benzylamino)ethyl propanoate
SMILESCCC(=O)OCCNCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-2-12(14)15-9-8-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
InChIKeyPNNGGRFORHPSHM-UHFFFAOYSA-N
MW207.27 g/mol
LogP1.73
Rot. Bonds6

About 2-(benzylamino)ethyl propanoate

2-(benzylamino)ethyl propanoate (PubChem CID 10988499) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 2-(benzylamino)ethyl propanoate.

Molecular Properties

Compound Name2-(benzylamino)ethyl propanoate
PubChem CID10988499
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name2-(benzylamino)ethyl propanoate
SMILESCCC(=O)OCCNCc1ccccc1
InChIInChI=1S/C12H17NO2/c1-2-12(14)15-9-8-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3
InChIKeyPNNGGRFORHPSHM-UHFFFAOYSA-N
XLogP1.73
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 51.73
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

2-[(3-propoxyphenyl)methylamino]ethyl propanoate
CID 82532842
3-(2-phenylethylamino)propyl propanoate
CID 82532105
2-(3,3-diphenylpropylamino)ethyl propanoate
CID 163926617
2-[2-(benzylamino)ethoxy]butanoic acid
CID 82353059
3-[[4-(dimethylamino)phenyl]methylamino]propyl propanoate
CID 82533390
N-[2-(benzylamino)ethyl]propanamide
CID 54513126
ethyl 5-(benzylamino)pentanoate;hydrochloride
CID 6602878
2-[2-(benzylamino)ethoxy]-N-ethylethanamine
CID 18338934
2-[(4-ethylphenyl)methylamino]ethyl acetate
CID 82533444
1-(benzylamino)propan-2-yl propanoate
CID 82533604
benzyl propanoate;butyl propanoate
CID 19966788
ethyl 2-(benzylamino)acetate;oxalic acid
CID 17052843

Frequently Asked Questions

What is the IUPAC name of 2-(benzylamino)ethyl propanoate?
The IUPAC name of 2-(benzylamino)ethyl propanoate (CID 10988499) is 2-(benzylamino)ethyl propanoate.
What is the SMILES notation for 2-(benzylamino)ethyl propanoate?
The canonical SMILES for 2-(benzylamino)ethyl propanoate is CCC(=O)OCCNCc1ccccc1.
What is the InChIKey of 2-(benzylamino)ethyl propanoate?
The InChIKey is PNNGGRFORHPSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-2-12(14)15-9-8-13-10-11-6-4-3-5-7-11/h3-7,13H,2,8-10H2,1H3.
What are the key properties of 2-(benzylamino)ethyl propanoate?
2-(benzylamino)ethyl propanoate has a molecular weight of 207.27 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylamino)ethyl propanoate is sourced from PubChem (CID 10988499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).