acetic acid;1,2-bis(2-methylphenyl)guanidine

C17H21N3O2 — CID 160854655

IUPACacetic acid;1,2-bis(2-methylphenyl)guanidine
SMILESCC(=O)O.Cc1ccccc1/N=C(\N)Nc1ccccc1C
InChIInChI=1S/C15H17N3.C2H4O2/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;1-2(3)4/h3-10H,1-2H3,(H3,16,17,18);1H3,(H,3,4)
InChIKeySJSALUXOKPNPNF-UHFFFAOYSA-N
MW299.37 g/mol
LogP3.45
Rot. Bonds2

About acetic acid;1,2-bis(2-methylphenyl)guanidine

acetic acid;1,2-bis(2-methylphenyl)guanidine (PubChem CID 160854655) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is acetic acid;1,2-bis(2-methylphenyl)guanidine.

Molecular Properties

Compound Nameacetic acid;1,2-bis(2-methylphenyl)guanidine
PubChem CID160854655
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Nameacetic acid;1,2-bis(2-methylphenyl)guanidine
SMILESCC(=O)O.Cc1ccccc1/N=C(\N)Nc1ccccc1C
InChIInChI=1S/C15H17N3.C2H4O2/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;1-2(3)4/h3-10H,1-2H3,(H3,16,17,18);1H3,(H,3,4)
InChIKeySJSALUXOKPNPNF-UHFFFAOYSA-N
XLogP3.45
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 53.45
H-Bond Donors ≤ 53
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

1,2-bis(2-methylphenyl)guanidine;1,2-diphenylguanidine
CID 160707040
(2-methylphenyl)urea;phosphane
CID 175888509
2-methyl-N-[(E)-4-(2-methylphenyl)iminopent-2-en-2-yl]aniline
CID 23578391
1,2-bis(2-methylphenyl)guanidine;N,N-dimethyldodecan-1-amine;guanidine;N-octyloctan-1-amine
CID 160780504
N,N'-bis(2-methylphenyl)-3-phenylprop-2-ynimidamide
CID 122216328
2-(2-bromo-3-methylphenyl)-1-naphthalen-1-ylguanidine
CID 139844863
1-amino-1,2,3-tris(2-methylphenyl)guanidine
CID 67749783
N-(2-methylphenyl)-2-oxopropanamide
CID 82125210
1-[[N'-(2-methylphenyl)carbamimidoyl]amino]-2,3-diphenylguanidine
CID 57051109
2-(2-methylanilino)prop-2-enoic acid
CID 67584217
N-(2-methylphenyl)-3-oxobutanamide
CID 7154
N-(2-methoxyphenyl)-N'-(2-methylphenyl)ethanimidamide
CID 20660876

Frequently Asked Questions

What is the IUPAC name of acetic acid;1,2-bis(2-methylphenyl)guanidine?
The IUPAC name of acetic acid;1,2-bis(2-methylphenyl)guanidine (CID 160854655) is acetic acid;1,2-bis(2-methylphenyl)guanidine.
What is the SMILES notation for acetic acid;1,2-bis(2-methylphenyl)guanidine?
The canonical SMILES for acetic acid;1,2-bis(2-methylphenyl)guanidine is CC(=O)O.Cc1ccccc1/N=C(\N)Nc1ccccc1C.
What is the InChIKey of acetic acid;1,2-bis(2-methylphenyl)guanidine?
The InChIKey is SJSALUXOKPNPNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3.C2H4O2/c1-11-7-3-5-9-13(11)17-15(16)18-14-10-6-4-8-12(14)2;1-2(3)4/h3-10H,1-2H3,(H3,16,17,18);1H3,(H,3,4).
What are the key properties of acetic acid;1,2-bis(2-methylphenyl)guanidine?
acetic acid;1,2-bis(2-methylphenyl)guanidine has a molecular weight of 299.37 g/mol, XLogP of 3.45, 2 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;1,2-bis(2-methylphenyl)guanidine is sourced from PubChem (CID 160854655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).