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

C15H21N3 — CID 117004784

IUPAC2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile
SMILESCc1cc(C)cc(N2CCCC(NCC#N)C2)c1
InChIInChI=1S/C15H21N3/c1-12-8-13(2)10-15(9-12)18-7-3-4-14(11-18)17-6-5-16/h8-10,14,17H,3-4,6-7,11H2,1-2H3
InChIKeyHJCSLWBITFRTKQ-UHFFFAOYSA-N
MW243.35 g/mol
LogP2.39
Rot. Bonds3

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

2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile (PubChem CID 117004784) has the molecular formula C15H21N3 and a molecular weight of 243.35 g/mol. Its IUPAC name is 2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile
PubChem CID117004784
Molecular FormulaC15H21N3
Molecular Weight243.35 g/mol
Exact Mass243.17
IUPAC Name2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile
SMILESCc1cc(C)cc(N2CCCC(NCC#N)C2)c1
InChIInChI=1S/C15H21N3/c1-12-8-13(2)10-15(9-12)18-7-3-4-14(11-18)17-6-5-16/h8-10,14,17H,3-4,6-7,11H2,1-2H3
InChIKeyHJCSLWBITFRTKQ-UHFFFAOYSA-N
XLogP2.39
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.35
LogP ≤ 52.39
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

2-[[1-(3-chloro-4-fluorophenyl)piperidin-3-yl]amino]acetonitrile
CID 117004802
1-(3,5-dimethylphenyl)-N-ethylpyrrolidin-3-amine
CID 43315457
2-[[1-(4-chloro-2-methylphenyl)piperidin-3-yl]amino]acetonitrile
CID 117004800
2-[[1-(3-chloro-4-methylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004666
2-[[1-(4-fluorophenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004659
2-[[1-(2,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetonitrile
CID 117004643
2-[(1-propan-2-ylpiperidin-3-yl)amino]acetonitrile
CID 117004759
2-[[1-(3,5-dimethylphenyl)pyrrolidin-3-yl]amino]acetic acid
CID 117004183
1-(5-methyl-3-pyridinyl)-N-propylpiperidin-3-amine
CID 107586869
N-(cyclopropylmethyl)-1-(4-methylphenyl)piperidin-3-amine
CID 83996558
N-methyl-1-(5-methyl-3-pyridinyl)piperidin-3-amine
CID 107586864
2-[[1-(2,4,6-trimethylphenyl)piperidin-3-yl]amino]ethanol
CID 117004961

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile?
The IUPAC name of 2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile (CID 117004784) is 2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile?
The canonical SMILES for 2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile is Cc1cc(C)cc(N2CCCC(NCC#N)C2)c1.
What is the InChIKey of 2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile?
The InChIKey is HJCSLWBITFRTKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3/c1-12-8-13(2)10-15(9-12)18-7-3-4-14(11-18)17-6-5-16/h8-10,14,17H,3-4,6-7,11H2,1-2H3.
What are the key properties of 2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile?
2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile has a molecular weight of 243.35 g/mol, XLogP of 2.39, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(3,5-dimethylphenyl)piperidin-3-yl]amino]acetonitrile is sourced from PubChem (CID 117004784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).