(4-chlorophenyl)methanamine;propanedioic acid

C10H12ClNO4 — CID 70532363

IUPAC(4-chlorophenyl)methanamine;propanedioic acid
SMILESNCc1ccc(Cl)cc1.O=C(O)CC(=O)O
InChIInChI=1S/C7H8ClN.C3H4O4/c8-7-3-1-6(5-9)2-4-7;4-2(5)1-3(6)7/h1-4H,5,9H2;1H2,(H,4,5)(H,6,7)
InChIKeyWKXWTXQQLNSPNI-UHFFFAOYSA-N
MW245.66 g/mol
LogP1.34
Rot. Bonds3

About (4-chlorophenyl)methanamine;propanedioic acid

(4-chlorophenyl)methanamine;propanedioic acid (PubChem CID 70532363) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is (4-chlorophenyl)methanamine;propanedioic acid.

Molecular Properties

Compound Name(4-chlorophenyl)methanamine;propanedioic acid
PubChem CID70532363
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name(4-chlorophenyl)methanamine;propanedioic acid
SMILESNCc1ccc(Cl)cc1.O=C(O)CC(=O)O
InChIInChI=1S/C7H8ClN.C3H4O4/c8-7-3-1-6(5-9)2-4-7;4-2(5)1-3(6)7/h1-4H,5,9H2;1H2,(H,4,5)(H,6,7)
InChIKeyWKXWTXQQLNSPNI-UHFFFAOYSA-N
XLogP1.34
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)methanamine;propanedioic acid?
The IUPAC name of (4-chlorophenyl)methanamine;propanedioic acid (CID 70532363) is (4-chlorophenyl)methanamine;propanedioic acid.
What is the SMILES notation for (4-chlorophenyl)methanamine;propanedioic acid?
The canonical SMILES for (4-chlorophenyl)methanamine;propanedioic acid is NCc1ccc(Cl)cc1.O=C(O)CC(=O)O.
What is the InChIKey of (4-chlorophenyl)methanamine;propanedioic acid?
The InChIKey is WKXWTXQQLNSPNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8ClN.C3H4O4/c8-7-3-1-6(5-9)2-4-7;4-2(5)1-3(6)7/h1-4H,5,9H2;1H2,(H,4,5)(H,6,7).
What are the key properties of (4-chlorophenyl)methanamine;propanedioic acid?
(4-chlorophenyl)methanamine;propanedioic acid has a molecular weight of 245.66 g/mol, XLogP of 1.34, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chlorophenyl)methanamine;propanedioic acid is sourced from PubChem (CID 70532363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).