4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile

C14H17N5 — CID 142520358

IUPAC4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile
SMILESC=Nc1c(C#N)ccc(N2CC(C)C(N)C2)c1N=C
InChIInChI=1S/C14H17N5/c1-9-7-19(8-11(9)16)12-5-4-10(6-15)13(17-2)14(12)18-3/h4-5,9,11H,2-3,7-8,16H2,1H3
InChIKeyBSDXIHKLTRHROV-UHFFFAOYSA-N
MW255.32 g/mol
LogP2.01
Rot. Bonds3

About 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile

4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile (PubChem CID 142520358) has the molecular formula C14H17N5 and a molecular weight of 255.32 g/mol. Its IUPAC name is 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile.

Molecular Properties

Compound Name4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile
PubChem CID142520358
Molecular FormulaC14H17N5
Molecular Weight255.32 g/mol
Exact Mass255.15
IUPAC Name4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile
SMILESC=Nc1c(C#N)ccc(N2CC(C)C(N)C2)c1N=C
InChIInChI=1S/C14H17N5/c1-9-7-19(8-11(9)16)12-5-4-10(6-15)13(17-2)14(12)18-3/h4-5,9,11H,2-3,7-8,16H2,1H3
InChIKeyBSDXIHKLTRHROV-UHFFFAOYSA-N
XLogP2.01
TPSA77.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-(3,4-dimethylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile;propane;prop-1-ene
CID 142520311
4-(3,4-dimethylpyrrolidin-1-yl)-2,3-difluorobenzonitrile
CID 107933955
1-[4-cyano-3-(ethylideneamino)-2-(methylideneamino)phenyl]-N,5-dimethylpiperidine-3-carboxamide
CID 146229487
2-(methylideneamino)-4-[(2R,6S)-2-methyl-6-(piperazin-1-ylmethyl)morpholin-4-yl]-3-[(Z)-prop-1-enyl]benzonitrile
CID 170125141
2-(3-amino-4-methylpyrrolidin-1-yl)quinoline-3-carbonitrile
CID 103577412
3-cyano-4-(3,4-dimethylpyrrolidin-1-yl)benzoic acid
CID 114063406
2-[3-(dimethylamino)-4-methylpyrrolidin-1-yl]-5-(trifluoromethyl)benzonitrile
CID 80524023
methyl 1-(2-cyano-5-methoxyphenyl)-4-methylpyrrolidine-3-carboxylate
CID 81305704
5-amino-2-(3,5-dimethylpiperidin-1-yl)benzonitrile
CID 61283798
4-[(2S,6R)-2-[[4-[2-(3-aminoazetidin-1-yl)pyrimidin-4-yl]piperazin-1-yl]methyl]-6-methylmorpholin-4-yl]-2-(methylideneamino)-3-[(Z)-prop-1-enyl]benzonitrile
CID 166897656
4-methyl-1-(3-methyl-4-pyridinyl)pyrrolidin-3-amine
CID 103577369
4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]naphthalene-1-carbonitrile
CID 146320254

Frequently Asked Questions

What is the IUPAC name of 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile?
The IUPAC name of 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile (CID 142520358) is 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile.
What is the SMILES notation for 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile?
The canonical SMILES for 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile is C=Nc1c(C#N)ccc(N2CC(C)C(N)C2)c1N=C.
What is the InChIKey of 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile?
The InChIKey is BSDXIHKLTRHROV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N5/c1-9-7-19(8-11(9)16)12-5-4-10(6-15)13(17-2)14(12)18-3/h4-5,9,11H,2-3,7-8,16H2,1H3.
What are the key properties of 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile?
4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile has a molecular weight of 255.32 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-amino-4-methylpyrrolidin-1-yl)-2,3-bis(methylideneamino)benzonitrile is sourced from PubChem (CID 142520358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).