2-[amino-(benzylamino)methylidene]propanedinitrile

C11H10N4 — CID 14946011

IUPAC2-[amino-(benzylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(N)NCc1ccccc1
InChIInChI=1S/C11H10N4/c12-6-10(7-13)11(14)15-8-9-4-2-1-3-5-9/h1-5,15H,8,14H2
InChIKeyDECFPRSNZYDWRS-UHFFFAOYSA-N
MW198.23 g/mol
LogP0.99
Rot. Bonds3

About 2-[amino-(benzylamino)methylidene]propanedinitrile

2-[amino-(benzylamino)methylidene]propanedinitrile (PubChem CID 14946011) has the molecular formula C11H10N4 and a molecular weight of 198.23 g/mol. Its IUPAC name is 2-[amino-(benzylamino)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[amino-(benzylamino)methylidene]propanedinitrile
PubChem CID14946011
Molecular FormulaC11H10N4
Molecular Weight198.23 g/mol
Exact Mass198.09
IUPAC Name2-[amino-(benzylamino)methylidene]propanedinitrile
SMILESN#CC(C#N)=C(N)NCc1ccccc1
InChIInChI=1S/C11H10N4/c12-6-10(7-13)11(14)15-8-9-4-2-1-3-5-9/h1-5,15H,8,14H2
InChIKeyDECFPRSNZYDWRS-UHFFFAOYSA-N
XLogP0.99
TPSA85.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.23
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-Methylbenzylamine
CID 7669
N-(Phenylmethyl)thiourea
CID 737375
Benzylurea
CID 10853
Methylbenzylamine hydrochloride
CID 9855548
N-Allylbenzylamine
CID 521150
3-(Benzylamino)propionitrile
CID 69719
3-(Methylaminomethyl)benzonitrile
CID 457595
3-Benzyl-1-methylthiourea
CID 2735489
N-benzylbuta-2,3-dien-1-amine
CID 12501499
Thiourea, N-(phenylmethyl)-N'-2-propenyl-
CID 1581206
Benzyl(methyl)azanium chloride
CID 25979
Benzonitrile, 3-((propylamino)methyl)-
CID 457597

Frequently Asked Questions

What is the IUPAC name of 2-[amino-(benzylamino)methylidene]propanedinitrile?
The IUPAC name of 2-[amino-(benzylamino)methylidene]propanedinitrile (CID 14946011) is 2-[amino-(benzylamino)methylidene]propanedinitrile.
What is the SMILES notation for 2-[amino-(benzylamino)methylidene]propanedinitrile?
The canonical SMILES for 2-[amino-(benzylamino)methylidene]propanedinitrile is N#CC(C#N)=C(N)NCc1ccccc1.
What is the InChIKey of 2-[amino-(benzylamino)methylidene]propanedinitrile?
The InChIKey is DECFPRSNZYDWRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4/c12-6-10(7-13)11(14)15-8-9-4-2-1-3-5-9/h1-5,15H,8,14H2.
What are the key properties of 2-[amino-(benzylamino)methylidene]propanedinitrile?
2-[amino-(benzylamino)methylidene]propanedinitrile has a molecular weight of 198.23 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[amino-(benzylamino)methylidene]propanedinitrile is sourced from PubChem (CID 14946011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).