benzylazanium;propanoate;hydrate

C10H17NO3 — CID 139197626

IUPACbenzylazanium;propanoate;hydrate
SMILESCCC(=O)[O-].O.[NH3+]Cc1ccccc1
InChIInChI=1S/C7H9N.C3H6O2.H2O/c8-6-7-4-2-1-3-5-7;1-2-3(4)5;/h1-5H,6,8H2;2H2,1H3,(H,4,5);1H2
InChIKeyZOVDWRXLXVMBRP-UHFFFAOYSA-N
MW199.25 g/mol
LogP-1.25
Rot. Bonds2

About benzylazanium;propanoate;hydrate

benzylazanium;propanoate;hydrate (PubChem CID 139197626) has the molecular formula C10H17NO3 and a molecular weight of 199.25 g/mol. Its IUPAC name is benzylazanium;propanoate;hydrate.

Molecular Properties

Compound Namebenzylazanium;propanoate;hydrate
PubChem CID139197626
Molecular FormulaC10H17NO3
Molecular Weight199.25 g/mol
Exact Mass199.12
IUPAC Namebenzylazanium;propanoate;hydrate
SMILESCCC(=O)[O-].O.[NH3+]Cc1ccccc1
InChIInChI=1S/C7H9N.C3H6O2.H2O/c8-6-7-4-2-1-3-5-7;1-2-3(4)5;/h1-5H,6,8H2;2H2,1H3,(H,4,5);1H2
InChIKeyZOVDWRXLXVMBRP-UHFFFAOYSA-N
XLogP-1.25
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 5-1.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

Benzenemethanamine, N-(phenylmethyl)-, acetate (1:1)
CID 174893
N-Benzyl-beta-alanine
CID 225173
Methyl 3-(N-benzylamino)propionate
CID 423871
Methyl 3-(benzylamino)-2-methylpropanoate
CID 97781
Ammonium, benzyltriethyl-, acetate
CID 52126
Benzyltrimethylammonium acetate
CID 13086341
3-(2-Benzylhydrazinyl)-2,2-dimethylpropanoic acid--hydrogen chloride (1/1)
CID 102353
N-Benzylguanidinium acetate
CID 12336492
Acetic acid--2-phenylethan-1-amine (1/1)
CID 71356629
3-Cyclohexene-1-carboxylic acid, (1R)-, compd. with (alphaS)-alpha-methylbenzenemethanamine (1:1)
CID 156619677
Methyl 3-(benzylsulfamoylamino)propanoate
CID 44590261
[4-(Aminomethyl)phenyl]methanamine; hexanedioic acid
CID 352954

Frequently Asked Questions

What is the IUPAC name of benzylazanium;propanoate;hydrate?
The IUPAC name of benzylazanium;propanoate;hydrate (CID 139197626) is benzylazanium;propanoate;hydrate.
What is the SMILES notation for benzylazanium;propanoate;hydrate?
The canonical SMILES for benzylazanium;propanoate;hydrate is CCC(=O)[O-].O.[NH3+]Cc1ccccc1.
What is the InChIKey of benzylazanium;propanoate;hydrate?
The InChIKey is ZOVDWRXLXVMBRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9N.C3H6O2.H2O/c8-6-7-4-2-1-3-5-7;1-2-3(4)5;/h1-5H,6,8H2;2H2,1H3,(H,4,5);1H2.
What are the key properties of benzylazanium;propanoate;hydrate?
benzylazanium;propanoate;hydrate has a molecular weight of 199.25 g/mol, XLogP of -1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzylazanium;propanoate;hydrate is sourced from PubChem (CID 139197626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).