2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile

C14H14N4 — CID 168544399

IUPAC2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccccc1NCC1CC1
InChIInChI=1S/C14H14N4/c15-7-12(8-16)10-18-14-4-2-1-3-13(14)17-9-11-5-6-11/h1-4,10-11,17-18H,5-6,9H2
InChIKeyNXKMQVURVCSRPH-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.85
Rot. Bonds5

About 2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile

2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile (PubChem CID 168544399) has the molecular formula C14H14N4 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile
PubChem CID168544399
Molecular FormulaC14H14N4
Molecular Weight238.29 g/mol
Exact Mass238.12
IUPAC Name2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccccc1NCC1CC1
InChIInChI=1S/C14H14N4/c15-7-12(8-16)10-18-14-4-2-1-3-13(14)17-9-11-5-6-11/h1-4,10-11,17-18H,5-6,9H2
InChIKeyNXKMQVURVCSRPH-UHFFFAOYSA-N
XLogP2.85
TPSA71.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_NH_alk_C(2)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Related Compounds

2-[(2-bromoanilino)methylidene]propanedinitrile
CID 17134938
2-bromo-N-(cyclobutylmethyl)aniline
CID 65457106
2-[[2-(1,3-dioxolan-2-yl)anilino]methylidene]propanedinitrile
CID 168542368
2-[[2-(4-methoxyphenoxy)anilino]methylidene]propanedinitrile
CID 168542179
2-bromo-N-[(4-tert-butylcyclohexyl)methyl]aniline
CID 104574749
2-[[2-(trifluoromethoxy)anilino]methylidene]propanedinitrile
CID 27296814
2-[[2-bromo-6-(cyclopropylamino)anilino]methylidene]propanedinitrile
CID 168544466
2-[(3-methyl-2-phenoxyanilino)methylidene]propanedinitrile
CID 168543654
2-[(3-chloro-2-fluoroanilino)methylidene]propanedinitrile
CID 168511616
2-[[2-(1-hydroxyethyl)anilino]methylidene]propanedinitrile
CID 168541764
4-[(3-bromo-2-cyanoanilino)methyl]cyclohexane-1-carboxylic acid
CID 104982744
2-[[2-(4-methylpiperidine-1-carbonyl)anilino]methylidene]propanedinitrile
CID 168542090

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile (CID 168544399) is 2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccccc1NCC1CC1.
What is the InChIKey of 2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile?
The InChIKey is NXKMQVURVCSRPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4/c15-7-12(8-16)10-18-14-4-2-1-3-13(14)17-9-11-5-6-11/h1-4,10-11,17-18H,5-6,9H2.
What are the key properties of 2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile?
2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile has a molecular weight of 238.29 g/mol, XLogP of 2.85, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(cyclopropylmethylamino)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).