2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile

C13H25N3 — CID 112512139

IUPAC2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile
SMILESCN(C)CCCNC(C#N)C1CCCCC1
InChIInChI=1S/C13H25N3/c1-16(2)10-6-9-15-13(11-14)12-7-4-3-5-8-12/h12-13,15H,3-10H2,1-2H3
InChIKeyBYYHFHLKNYTNAC-UHFFFAOYSA-N
MW223.36 g/mol
LogP2.00
Rot. Bonds6

About 2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile

2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile (PubChem CID 112512139) has the molecular formula C13H25N3 and a molecular weight of 223.36 g/mol. Its IUPAC name is 2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile.

Molecular Properties

Compound Name2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile
PubChem CID112512139
Molecular FormulaC13H25N3
Molecular Weight223.36 g/mol
Exact Mass223.20
IUPAC Name2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile
SMILESCN(C)CCCNC(C#N)C1CCCCC1
InChIInChI=1S/C13H25N3/c1-16(2)10-6-9-15-13(11-14)12-7-4-3-5-8-12/h12-13,15H,3-10H2,1-2H3
InChIKeyBYYHFHLKNYTNAC-UHFFFAOYSA-N
XLogP2.00
TPSA39.06 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.36
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile?
The IUPAC name of 2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile (CID 112512139) is 2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile.
What is the SMILES notation for 2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile?
The canonical SMILES for 2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile is CN(C)CCCNC(C#N)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile?
The InChIKey is BYYHFHLKNYTNAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3/c1-16(2)10-6-9-15-13(11-14)12-7-4-3-5-8-12/h12-13,15H,3-10H2,1-2H3.
What are the key properties of 2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile?
2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile has a molecular weight of 223.36 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[3-(dimethylamino)propylamino]acetonitrile is sourced from PubChem (CID 112512139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).