3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile

C17H22N2O — CID 69139218

IUPAC3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile
SMILESN#Cc1cccc([C@@]23CCC(NCCCO)C[C@@H]2C3)c1
InChIInChI=1S/C17H22N2O/c18-12-13-3-1-4-14(9-13)17-6-5-16(10-15(17)11-17)19-7-2-8-20/h1,3-4,9,15-16,19-20H,2,5-8,10-11H2/t15-,16?,17+/m1/s1
InChIKeyRGGWWLDUPGMMKM-SKQWJGTPSA-N
MW270.38 g/mol
LogP2.34
Rot. Bonds5

About 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile

3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile (PubChem CID 69139218) has the molecular formula C17H22N2O and a molecular weight of 270.38 g/mol. Its IUPAC name is 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile.

Molecular Properties

Compound Name3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile
PubChem CID69139218
Molecular FormulaC17H22N2O
Molecular Weight270.38 g/mol
Exact Mass270.17
IUPAC Name3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile
SMILESN#Cc1cccc([C@@]23CCC(NCCCO)C[C@@H]2C3)c1
InChIInChI=1S/C17H22N2O/c18-12-13-3-1-4-14(9-13)17-6-5-16(10-15(17)11-17)19-7-2-8-20/h1,3-4,9,15-16,19-20H,2,5-8,10-11H2/t15-,16?,17+/m1/s1
InChIKeyRGGWWLDUPGMMKM-SKQWJGTPSA-N
XLogP2.34
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.38
LogP ≤ 52.34
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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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The IUPAC name of 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile (CID 69139218) is 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile.
What is the SMILES notation for 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The canonical SMILES for 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile is N#Cc1cccc([C@@]23CCC(NCCCO)C[C@@H]2C3)c1.
What is the InChIKey of 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile?
The InChIKey is RGGWWLDUPGMMKM-SKQWJGTPSA-N. The full InChI is InChI=1S/C17H22N2O/c18-12-13-3-1-4-14(9-13)17-6-5-16(10-15(17)11-17)19-7-2-8-20/h1,3-4,9,15-16,19-20H,2,5-8,10-11H2/t15-,16?,17+/m1/s1.
What are the key properties of 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile?
3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile has a molecular weight of 270.38 g/mol, XLogP of 2.34, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,6S)-4-(3-hydroxypropylamino)-1-bicyclo[4.1.0]heptanyl]benzonitrile is sourced from PubChem (CID 69139218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).