3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile

C14H19N3 — CID 114099212

IUPAC3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile
SMILESCCCC1(CNc2ccc(C#N)cc2N)CC1
InChIInChI=1S/C14H19N3/c1-2-5-14(6-7-14)10-17-13-4-3-11(9-15)8-12(13)16/h3-4,8,17H,2,5-7,10,16H2,1H3
InChIKeyNDJRZVFLNUTTFQ-UHFFFAOYSA-N
MW229.33 g/mol
LogP3.13
Rot. Bonds5

About 3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile

3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile (PubChem CID 114099212) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile.

Molecular Properties

Compound Name3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile
PubChem CID114099212
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile
SMILESCCCC1(CNc2ccc(C#N)cc2N)CC1
InChIInChI=1S/C14H19N3/c1-2-5-14(6-7-14)10-17-13-4-3-11(9-15)8-12(13)16/h3-4,8,17H,2,5-7,10,16H2,1H3
InChIKeyNDJRZVFLNUTTFQ-UHFFFAOYSA-N
XLogP3.13
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-amino-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 114755919
3-amino-4-[(1-hydroxycycloheptyl)methylamino]benzonitrile
CID 65122900
3-amino-4-(2,2,3,3-tetramethylbutylamino)benzonitrile
CID 115127525
3-chloro-4-[(1-ethylcyclopentyl)methylamino]benzonitrile
CID 114125443
3-amino-4-(2-hydroxypentan-2-ylamino)benzonitrile
CID 123816613
2-chloro-5-cyano-N-[(1-propylcyclopropyl)methyl]benzenesulfonamide
CID 104919307
4-acetyl-3-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]benzonitrile
CID 133496794
3-amino-4-(2,2-difluoroethylamino)benzonitrile
CID 115405395
3-amino-4-[(4-fluorophenyl)methylamino]benzonitrile
CID 43518027
3-amino-4-[[(2S)-pentan-2-yl]amino]benzonitrile
CID 93094065
3-amino-4-[(4-chlorophenyl)methylamino]benzonitrile
CID 43517989
3-amino-4-[[(2S)-butan-2-yl]amino]benzonitrile
CID 93094061

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile?
The IUPAC name of 3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile (CID 114099212) is 3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile.
What is the SMILES notation for 3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile?
The canonical SMILES for 3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile is CCCC1(CNc2ccc(C#N)cc2N)CC1.
What is the InChIKey of 3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile?
The InChIKey is NDJRZVFLNUTTFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-2-5-14(6-7-14)10-17-13-4-3-11(9-15)8-12(13)16/h3-4,8,17H,2,5-7,10,16H2,1H3.
What are the key properties of 3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile?
3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile has a molecular weight of 229.33 g/mol, XLogP of 3.13, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(1-propylcyclopropyl)methylamino]benzonitrile is sourced from PubChem (CID 114099212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).