3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine

C19H27N3O2 — CID 67544106

IUPAC3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1cc(N)c(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C13H12N2O2.C6H15N/c14-9-6-10(13(16)17)12(11(15)7-9)8-4-2-1-3-5-8;1-4-7(5-2)6-3/h1-7H,14-15H2,(H,16,17);4-6H2,1-3H3
InChIKeyZCORFYYTLPETBM-UHFFFAOYSA-N
MW329.44 g/mol
LogP3.56
Rot. Bonds5

About 3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine

3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine (PubChem CID 67544106) has the molecular formula C19H27N3O2 and a molecular weight of 329.44 g/mol. Its IUPAC name is 3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine.

Molecular Properties

Compound Name3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine
PubChem CID67544106
Molecular FormulaC19H27N3O2
Molecular Weight329.44 g/mol
Exact Mass329.21
IUPAC Name3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine
SMILESCCN(CC)CC.Nc1cc(N)c(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C13H12N2O2.C6H15N/c14-9-6-10(13(16)17)12(11(15)7-9)8-4-2-1-3-5-8;1-4-7(5-2)6-3/h1-7H,14-15H2,(H,16,17);4-6H2,1-3H3
InChIKeyZCORFYYTLPETBM-UHFFFAOYSA-N
XLogP3.56
TPSA92.58 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.44
LogP ≤ 53.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine?
The IUPAC name of 3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine (CID 67544106) is 3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine.
What is the SMILES notation for 3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine?
The canonical SMILES for 3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine is CCN(CC)CC.Nc1cc(N)c(-c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine?
The InChIKey is ZCORFYYTLPETBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2.C6H15N/c14-9-6-10(13(16)17)12(11(15)7-9)8-4-2-1-3-5-8;1-4-7(5-2)6-3/h1-7H,14-15H2,(H,16,17);4-6H2,1-3H3.
What are the key properties of 3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine?
3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine has a molecular weight of 329.44 g/mol, XLogP of 3.56, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-diamino-2-phenylbenzoic acid;N,N-diethylethanamine is sourced from PubChem (CID 67544106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).