3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile

C9H17N3 — CID 54146554

IUPAC3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile
SMILESN#CCCN[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C9H17N3/c10-6-3-7-12-9-5-2-1-4-8(9)11/h8-9,12H,1-5,7,11H2/t8-,9-/m1/s1
InChIKeyOEUIIRAAMHTABH-RKDXNWHRSA-N
MW167.26 g/mol
LogP0.76
Rot. Bonds3

About 3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile

3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile (PubChem CID 54146554) has the molecular formula C9H17N3 and a molecular weight of 167.26 g/mol. Its IUPAC name is 3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile.

Molecular Properties

Compound Name3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile
PubChem CID54146554
Molecular FormulaC9H17N3
Molecular Weight167.26 g/mol
Exact Mass167.14
IUPAC Name3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile
SMILESN#CCCN[C@@H]1CCCC[C@H]1N
InChIInChI=1S/C9H17N3/c10-6-3-7-12-9-5-2-1-4-8(9)11/h8-9,12H,1-5,7,11H2/t8-,9-/m1/s1
InChIKeyOEUIIRAAMHTABH-RKDXNWHRSA-N
XLogP0.76
TPSA61.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.26
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[[2-(hydroxymethyl)cyclohexyl]amino]propanenitrile
CID 106361139
trans-(1R,2R)-2-N-dodecylcyclohexane-1,2-diamine
CID 158355577
1-N-ethylcyclononane-1,2-diamine
CID 123480411
trans-(1R,2R)-2-N-hexylcyclohexane-1,2-diamine;dihydrochloride
CID 139240198
trans-(1S,2S)-2-N-[2-[[(1S,2S)-2-(2-aminoprop-2-enylamino)cyclohexyl]amino]ethyl]cyclohexane-1,2-diamine
CID 140772508
(2S)-1-N-ethylcyclopentane-1,2-diamine
CID 134287800
2-N-[2-(4-bromophenyl)ethyl]cyclohexane-1,2-diamine
CID 115118064
2-N-(2-pyridin-4-ylethyl)cyclohexane-1,2-diamine
CID 115118100
trans-(1S,2S)-2-N-[[4-[[[(1R,2R)-2-aminocyclohexyl]amino]methyl]phenyl]methyl]cyclohexane-1,2-diamine;tetrahydrochloride
CID 139241263
(1R)-2-N-(2-diphenylphosphanylethyl)cyclohexane-1,2-diamine
CID 155417637
2-(2-aminoethylamino)cycloheptane-1-carbonitrile
CID 62742996
trans-(1R,2R)-2-N-[(2R)-2-[[(1R,2R)-2-aminocyclohexyl]amino]propyl]cyclohexane-1,2-diamine
CID 69355597

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile?
The IUPAC name of 3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile (CID 54146554) is 3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile.
What is the SMILES notation for 3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile?
The canonical SMILES for 3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile is N#CCCN[C@@H]1CCCC[C@H]1N.
What is the InChIKey of 3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile?
The InChIKey is OEUIIRAAMHTABH-RKDXNWHRSA-N. The full InChI is InChI=1S/C9H17N3/c10-6-3-7-12-9-5-2-1-4-8(9)11/h8-9,12H,1-5,7,11H2/t8-,9-/m1/s1.
What are the key properties of 3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile?
3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile has a molecular weight of 167.26 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R,2R)-2-aminocyclohexyl]amino]propanenitrile is sourced from PubChem (CID 54146554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).