3-(4-chlorophenyl)propanoic acid;guanidine

C10H14ClN3O2 — CID 69413371

IUPAC3-(4-chlorophenyl)propanoic acid;guanidine
SMILESO=C(O)CCc1ccc(Cl)cc1.[H]N=C(N)N
InChIInChI=1S/C9H9ClO2.CH5N3/c10-8-4-1-7(2-5-8)3-6-9(11)12;2-1(3)4/h1-2,4-5H,3,6H2,(H,11,12);(H5,2,3,4)
InChIKeyODJJCIUSOOODMK-UHFFFAOYSA-N
MW243.69 g/mol
LogP1.20
Rot. Bonds3

About 3-(4-chlorophenyl)propanoic acid;guanidine

3-(4-chlorophenyl)propanoic acid;guanidine (PubChem CID 69413371) has the molecular formula C10H14ClN3O2 and a molecular weight of 243.69 g/mol. Its IUPAC name is 3-(4-chlorophenyl)propanoic acid;guanidine.

Molecular Properties

Compound Name3-(4-chlorophenyl)propanoic acid;guanidine
PubChem CID69413371
Molecular FormulaC10H14ClN3O2
Molecular Weight243.69 g/mol
Exact Mass243.08
IUPAC Name3-(4-chlorophenyl)propanoic acid;guanidine
SMILESO=C(O)CCc1ccc(Cl)cc1.[H]N=C(N)N
InChIInChI=1S/C9H9ClO2.CH5N3/c10-8-4-1-7(2-5-8)3-6-9(11)12;2-1(3)4/h1-2,4-5H,3,6H2,(H,11,12);(H5,2,3,4)
InChIKeyODJJCIUSOOODMK-UHFFFAOYSA-N
XLogP1.20
TPSA113.19 Ų
H-Bond Donors4
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.69
LogP ≤ 51.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

1-amino-4-(4-chlorophenyl)butan-2-one
CID 59029546
3-(4-chlorophenyl)propanoic acid;3-(4-chlorophenyl)propan-1-ol;oxolane
CID 159796168
3-[4-[2-[(4-chlorophenyl)sulfonylamino]ethyl]phenyl]propanoic acid
CID 19388113
3-[4-(2-phenylethyl)phenyl]propanoic acid
CID 54586982
4-[2-(4-chlorophenyl)ethylamino]butanoic acid
CID 61380549
3-(4-hydroxyphenyl)propanoic acid;methane
CID 70425679
4-(2-carboxyethyl)phenolate
CID 101364536
3-(4-chlorophenyl)-N'-hydroxypropanimidamide
CID 91810227
2-(4-chlorophenyl)ethyl carbamate
CID 90103604
3-[3-(4-chlorophenyl)propyl-methylamino]propanoic acid
CID 19776431
lanthanum;3-phenylpropanoic acid
CID 174887955
4-[2-(4-chlorophenyl)ethyl-methylamino]butanoic acid
CID 115218768

Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)propanoic acid;guanidine?
The IUPAC name of 3-(4-chlorophenyl)propanoic acid;guanidine (CID 69413371) is 3-(4-chlorophenyl)propanoic acid;guanidine.
What is the SMILES notation for 3-(4-chlorophenyl)propanoic acid;guanidine?
The canonical SMILES for 3-(4-chlorophenyl)propanoic acid;guanidine is O=C(O)CCc1ccc(Cl)cc1.[H]N=C(N)N.
What is the InChIKey of 3-(4-chlorophenyl)propanoic acid;guanidine?
The InChIKey is ODJJCIUSOOODMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9ClO2.CH5N3/c10-8-4-1-7(2-5-8)3-6-9(11)12;2-1(3)4/h1-2,4-5H,3,6H2,(H,11,12);(H5,2,3,4).
What are the key properties of 3-(4-chlorophenyl)propanoic acid;guanidine?
3-(4-chlorophenyl)propanoic acid;guanidine has a molecular weight of 243.69 g/mol, XLogP of 1.20, 3 rotatable bonds, 4 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)propanoic acid;guanidine is sourced from PubChem (CID 69413371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).