benzylbenzene;3-(ethylamino)propanoic acid

C18H23NO2 — CID 142168070

IUPACbenzylbenzene;3-(ethylamino)propanoic acid
SMILESCCNCCC(=O)O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C5H11NO2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-6-4-3-5(7)8/h1-10H,11H2;6H,2-4H2,1H3,(H,7,8)
InChIKeyOLYAAXUQUXDEQP-UHFFFAOYSA-N
MW285.39 g/mol
LogP3.35
Rot. Bonds6

About benzylbenzene;3-(ethylamino)propanoic acid

benzylbenzene;3-(ethylamino)propanoic acid (PubChem CID 142168070) has the molecular formula C18H23NO2 and a molecular weight of 285.39 g/mol. Its IUPAC name is benzylbenzene;3-(ethylamino)propanoic acid.

Molecular Properties

Compound Namebenzylbenzene;3-(ethylamino)propanoic acid
PubChem CID142168070
Molecular FormulaC18H23NO2
Molecular Weight285.39 g/mol
Exact Mass285.17
IUPAC Namebenzylbenzene;3-(ethylamino)propanoic acid
SMILESCCNCCC(=O)O.c1ccc(Cc2ccccc2)cc1
InChIInChI=1S/C13H12.C5H11NO2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-6-4-3-5(7)8/h1-10H,11H2;6H,2-4H2,1H3,(H,7,8)
InChIKeyOLYAAXUQUXDEQP-UHFFFAOYSA-N
XLogP3.35
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(ethylamino)propanoic acid;hydrochloride
CID 86759576
3-(ethylamino)propanoic acid;methane;propanoic acid
CID 174356435
3-[3-(4-benzylphenoxy)propylamino]propanoic acid
CID 10425734
N-ethylethanamine;2-phenylacetic acid
CID 143630479
N-benzyl-3-(ethylamino)-N-propan-2-ylpropanamide
CID 62833900
3-(6-phenylhexylamino)propanoic acid
CID 19811158
3-(ethylamino)-1-(furan-2-yl)propan-1-one
CID 67303302
3-[[4-[(2-carboxyethylamino)methyl]phenyl]methylamino]propanoic acid
CID 68738006
3-[3-(ethylamino)propanoylamino]-3-phenylpropanoic acid
CID 62835144
4-benzyl-N-ethylbenzamide
CID 134120069
N-benzylethanamine;tris(yttrium)
CID 158198357
3-[benzyl-[2-(methylamino)-2-oxoethyl]amino]propanoic acid
CID 82330019

Frequently Asked Questions

What is the IUPAC name of benzylbenzene;3-(ethylamino)propanoic acid?
The IUPAC name of benzylbenzene;3-(ethylamino)propanoic acid (CID 142168070) is benzylbenzene;3-(ethylamino)propanoic acid.
What is the SMILES notation for benzylbenzene;3-(ethylamino)propanoic acid?
The canonical SMILES for benzylbenzene;3-(ethylamino)propanoic acid is CCNCCC(=O)O.c1ccc(Cc2ccccc2)cc1.
What is the InChIKey of benzylbenzene;3-(ethylamino)propanoic acid?
The InChIKey is OLYAAXUQUXDEQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12.C5H11NO2/c1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-6-4-3-5(7)8/h1-10H,11H2;6H,2-4H2,1H3,(H,7,8).
What are the key properties of benzylbenzene;3-(ethylamino)propanoic acid?
benzylbenzene;3-(ethylamino)propanoic acid has a molecular weight of 285.39 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylbenzene;3-(ethylamino)propanoic acid is sourced from PubChem (CID 142168070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).