2-[(1S,3S)-3-aminocyclohexyl]acetonitrile

C8H14N2 — CID 125469996

IUPAC2-[(1S,3S)-3-aminocyclohexyl]acetonitrile
SMILESN#CC[C@H]1CCC[C@H](N)C1
InChIInChI=1S/C8H14N2/c9-5-4-7-2-1-3-8(10)6-7/h7-8H,1-4,6,10H2/t7-,8+/m1/s1
InChIKeyLORJPTZKJDDDFO-SFYZADRCSA-N
MW138.21 g/mol
LogP1.42
Rot. Bonds1

About 2-[(1S,3S)-3-aminocyclohexyl]acetonitrile

2-[(1S,3S)-3-aminocyclohexyl]acetonitrile (PubChem CID 125469996) has the molecular formula C8H14N2 and a molecular weight of 138.21 g/mol. Its IUPAC name is 2-[(1S,3S)-3-aminocyclohexyl]acetonitrile.

Molecular Properties

Compound Name2-[(1S,3S)-3-aminocyclohexyl]acetonitrile
PubChem CID125469996
Molecular FormulaC8H14N2
Molecular Weight138.21 g/mol
Exact Mass138.12
IUPAC Name2-[(1S,3S)-3-aminocyclohexyl]acetonitrile
SMILESN#CC[C@H]1CCC[C@H](N)C1
InChIInChI=1S/C8H14N2/c9-5-4-7-2-1-3-8(10)6-7/h7-8H,1-4,6,10H2/t7-,8+/m1/s1
InChIKeyLORJPTZKJDDDFO-SFYZADRCSA-N
XLogP1.42
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500138.21
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-(3-aminocyclohexyl)propanenitrile
CID 138595443
2-cycloundecylacetonitrile
CID 89159933
3-(bromomethyl)cyclohexan-1-amine
CID 89245957
[(3S)-3-aminocyclohexyl]methanol
CID 131334541
2-(3-aminocyclohexyl)oxyacetonitrile
CID 79464980
3-ethynylcyclohexan-1-amine
CID 134515034
ethane;3-ethylcyclohexan-1-amine
CID 164855900
2-(9-thiabicyclo[3.3.1]nonan-3-yl)acetonitrile
CID 171937191
3-(piperidin-1-ylmethyl)cyclohexan-1-amine
CID 63044906
trans-(1S,3S)-3-[(dimethylamino)methyl]cyclohexan-1-amine
CID 95363630
2-(oxan-3-yl)acetonitrile
CID 25220429
carbonic acid;cyclohexane-1,3-diamine
CID 67563163

Frequently Asked Questions

What is the IUPAC name of 2-[(1S,3S)-3-aminocyclohexyl]acetonitrile?
The IUPAC name of 2-[(1S,3S)-3-aminocyclohexyl]acetonitrile (CID 125469996) is 2-[(1S,3S)-3-aminocyclohexyl]acetonitrile.
What is the SMILES notation for 2-[(1S,3S)-3-aminocyclohexyl]acetonitrile?
The canonical SMILES for 2-[(1S,3S)-3-aminocyclohexyl]acetonitrile is N#CC[C@H]1CCC[C@H](N)C1.
What is the InChIKey of 2-[(1S,3S)-3-aminocyclohexyl]acetonitrile?
The InChIKey is LORJPTZKJDDDFO-SFYZADRCSA-N. The full InChI is InChI=1S/C8H14N2/c9-5-4-7-2-1-3-8(10)6-7/h7-8H,1-4,6,10H2/t7-,8+/m1/s1.
What are the key properties of 2-[(1S,3S)-3-aminocyclohexyl]acetonitrile?
2-[(1S,3S)-3-aminocyclohexyl]acetonitrile has a molecular weight of 138.21 g/mol, XLogP of 1.42, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S,3S)-3-aminocyclohexyl]acetonitrile is sourced from PubChem (CID 125469996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).