3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile

C12H22N2 — CID 81393320

IUPAC3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile
SMILESC[C@@H](NCCC#N)C1CCCCCC1
InChIInChI=1S/C12H22N2/c1-11(14-10-6-9-13)12-7-4-2-3-5-8-12/h11-12,14H,2-8,10H2,1H3/t11-/m1/s1
InChIKeyZXIBUHQLJWSZSJ-LLVKDONJSA-N
MW194.32 g/mol
LogP2.85
Rot. Bonds4

About 3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile

3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile (PubChem CID 81393320) has the molecular formula C12H22N2 and a molecular weight of 194.32 g/mol. Its IUPAC name is 3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile
PubChem CID81393320
Molecular FormulaC12H22N2
Molecular Weight194.32 g/mol
Exact Mass194.18
IUPAC Name3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile
SMILESC[C@@H](NCCC#N)C1CCCCCC1
InChIInChI=1S/C12H22N2/c1-11(14-10-6-9-13)12-7-4-2-3-5-8-12/h11-12,14H,2-8,10H2,1H3/t11-/m1/s1
InChIKeyZXIBUHQLJWSZSJ-LLVKDONJSA-N
XLogP2.85
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.32
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(1R)-1-cyclopentylethyl]amino]butanenitrile
CID 81388332
2-[[(1R)-1-cyclohexylethyl]amino]acetonitrile
CID 81385869
3-[[(2-cyanoethylamino)-cyclohexylmethyl]amino]propanenitrile
CID 134348599
N-[(1S)-1-cyclopentylethyl]pent-3-yn-1-amine
CID 104807377
N-[(1R)-1-cycloheptylethyl]propan-1-amine
CID 81393503
(1S)-1-cyclohexyl-N-(2-fluoroethyl)ethanamine
CID 81384500
N-(1-cyclopentylethyl)propan-1-amine
CID 60819417
N-[(1R)-1-cyclopentylethyl]propan-1-amine
CID 81395735
N-(2-chloroethyl)-1-cyclohexylethanamine;hydrochloride
CID 173240168
3-[1-(4-phenylcyclohexyl)ethylamino]propanenitrile;hydrochloride
CID 3031186
(1S)-1-cycloheptyl-N-(2-methylsulfanylethyl)ethanamine
CID 104580013
N-[(1S)-1-cycloheptylethyl]-3,3-dimethylbutan-1-amine
CID 81391072

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile?
The IUPAC name of 3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile (CID 81393320) is 3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile.
What is the SMILES notation for 3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile?
The canonical SMILES for 3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile is C[C@@H](NCCC#N)C1CCCCCC1.
What is the InChIKey of 3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile?
The InChIKey is ZXIBUHQLJWSZSJ-LLVKDONJSA-N. The full InChI is InChI=1S/C12H22N2/c1-11(14-10-6-9-13)12-7-4-2-3-5-8-12/h11-12,14H,2-8,10H2,1H3/t11-/m1/s1.
What are the key properties of 3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile?
3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile has a molecular weight of 194.32 g/mol, XLogP of 2.85, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-cycloheptylethyl]amino]propanenitrile is sourced from PubChem (CID 81393320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).