2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile

C14H19N3 — CID 117004643

IUPAC2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile
SMILESCc1ccc(C)c(N2CCC(NCC#N)C2)c1
InChIInChI=1S/C14H19N3/c1-11-3-4-12(2)14(9-11)17-8-5-13(10-17)16-7-6-15/h3-4,9,13,16H,5,7-8,10H2,1-2H3
InChIKeyANSDNTHPNWVYAH-UHFFFAOYSA-N
MW229.33 g/mol
LogP2.00
Rot. Bonds3

About 2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile

2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile (PubChem CID 117004643) has the molecular formula C14H19N3 and a molecular weight of 229.33 g/mol. Its IUPAC name is 2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile
PubChem CID117004643
Molecular FormulaC14H19N3
Molecular Weight229.33 g/mol
Exact Mass229.16
IUPAC Name2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile
SMILESCc1ccc(C)c(N2CCC(NCC#N)C2)c1
InChIInChI=1S/C14H19N3/c1-11-3-4-12(2)14(9-11)17-8-5-13(10-17)16-7-6-15/h3-4,9,13,16H,5,7-8,10H2,1-2H3
InChIKeyANSDNTHPNWVYAH-UHFFFAOYSA-N
XLogP2.00
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(2,5-dimethylphenyl)-N-propylpyrrolidin-3-amine
CID 43314896
2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004666
2-[[1-(2,5-dimethoxyphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004681
2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile
CID 117004800
2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004659
1-(5-chloro-2-methylphenyl)-N-propylpyrrolidin-3-amine
CID 60862451
2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile
CID 117004784
2-[1-(2,5-dimethylphenyl)-4,4-dimethylpiperidin-3-yl]acetonitrile
CID 117025645
(3R)-1-(2,5-dimethylphenyl)-N,N-dimethylpyrrolidin-3-amine
CID 59886840
2-[4-(2,5-dimethylphenyl)piperazin-1-yl]acetonitrile
CID 82115548
1-(5-chloro-2-methylphenyl)-N-methylpyrrolidin-3-amine
CID 60862449
3-[[1-(2-bromo-4-methylphenyl)pyrrolidin-3-yl]amino]propanoic acid
CID 117004302

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile (CID 117004643) is 2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile is Cc1ccc(C)c(N2CCC(NCC#N)C2)c1.
What is the InChIKey of 2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile?
The InChIKey is ANSDNTHPNWVYAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3/c1-11-3-4-12(2)14(9-11)17-8-5-13(10-17)16-7-6-15/h3-4,9,13,16H,5,7-8,10H2,1-2H3.
What are the key properties of 2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile?
2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile has a molecular weight of 229.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 117004643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).