4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide

C17H17N3 — CID 18404821

IUPAC4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C17H17N3/c1-13-4-6-14(7-5-13)3-2-12-20-16-10-8-15(9-11-16)17(18)19/h4-11,20H,12H2,1H3,(H3,18,19)
InChIKeyYNCWYMXWWTWBFC-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.74
Rot. Bonds3

About 4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide

4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide (PubChem CID 18404821) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide.

Molecular Properties

Compound Name4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
PubChem CID18404821
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Name4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(NCC#Cc2ccc(C)cc2)cc1
InChIInChI=1S/C17H17N3/c1-13-4-6-14(7-5-13)3-2-12-20-16-10-8-15(9-11-16)17(18)19/h4-11,20H,12H2,1H3,(H3,18,19)
InChIKeyYNCWYMXWWTWBFC-UHFFFAOYSA-N
XLogP2.74
TPSA61.90 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.74
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-[3-[4-(4-chlorobenzoyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405041
4-[3-[4-(1H-imidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18405023
4-[3-[4-(1-methylimidazole-2-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404810
4-[3-[3-methyl-4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 18404907
4-(4-chlorobut-1-ynyl)benzenecarboximidamide
CID 170467712
4-[3-(4-benzoyl-2-methylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404990
4-[2-(4-carbamimidoylanilino)ethylamino]benzenecarboximidamide;dihydrochloride
CID 46837859
4-[3-(5-benzoyl-2-pyridinyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404928
3-[3-[4-(pyrrolidine-1-carbonyl)phenyl]prop-2-ynylamino]benzenecarboximidamide
CID 22241150
4-[3-(2-amino-4-benzoylphenyl)prop-2-ynylamino]benzenecarboximidamide
CID 18404972
4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
CID 122182389
3-[1-[4-[3-(4-carbamimidoylanilino)prop-1-ynyl]-2-methylbenzoyl]pyrrolidin-2-yl]propanoic acid
CID 18405071

Frequently Asked Questions

What is the IUPAC name of 4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide?
The IUPAC name of 4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide (CID 18404821) is 4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide.
What is the SMILES notation for 4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide?
The canonical SMILES for 4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide is [H]/N=C(\N)c1ccc(NCC#Cc2ccc(C)cc2)cc1.
What is the InChIKey of 4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide?
The InChIKey is YNCWYMXWWTWBFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3/c1-13-4-6-14(7-5-13)3-2-12-20-16-10-8-15(9-11-16)17(18)19/h4-11,20H,12H2,1H3,(H3,18,19).
What are the key properties of 4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide?
4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide has a molecular weight of 263.34 g/mol, XLogP of 2.74, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(4-methylphenyl)prop-2-ynylamino]benzenecarboximidamide is sourced from PubChem (CID 18404821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).