3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide

C16H18N4O — CID 44561002

IUPAC3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide
SMILESNC(=O)c1cccc(C/N=C(\N)NCc2ccccc2)c1
InChIInChI=1S/C16H18N4O/c17-15(21)14-8-4-7-13(9-14)11-20-16(18)19-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H2,17,21)(H3,18,19,20)
InChIKeyIFYKQIVUUOUNQN-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.39
Rot. Bonds5

About 3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide

3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide (PubChem CID 44561002) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide
PubChem CID44561002
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide
SMILESNC(=O)c1cccc(C/N=C(\N)NCc2ccccc2)c1
InChIInChI=1S/C16H18N4O/c17-15(21)14-8-4-7-13(9-14)11-20-16(18)19-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H2,17,21)(H3,18,19,20)
InChIKeyIFYKQIVUUOUNQN-UHFFFAOYSA-N
XLogP1.39
TPSA93.50 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.39
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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Frequently Asked Questions

What is the IUPAC name of 3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide?
The IUPAC name of 3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide (CID 44561002) is 3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide?
The canonical SMILES for 3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide is NC(=O)c1cccc(C/N=C(\N)NCc2ccccc2)c1.
What is the InChIKey of 3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide?
The InChIKey is IFYKQIVUUOUNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c17-15(21)14-8-4-7-13(9-14)11-20-16(18)19-10-12-5-2-1-3-6-12/h1-9H,10-11H2,(H2,17,21)(H3,18,19,20).
What are the key properties of 3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide?
3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide has a molecular weight of 282.35 g/mol, XLogP of 1.39, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[amino-(benzylamino)methylidene]amino]methyl]benzamide is sourced from PubChem (CID 44561002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).