2-(1-adamantylamino)cycloheptane-1-carbonitrile

C18H28N2 — CID 62743119

IUPAC2-(1-adamantylamino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N2/c19-12-16-4-2-1-3-5-17(16)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-17,20H,1-11H2
InChIKeyKNQSGGAMXCDHAE-UHFFFAOYSA-N
MW272.44 g/mol
LogP4.02
Rot. Bonds2

About 2-(1-adamantylamino)cycloheptane-1-carbonitrile

2-(1-adamantylamino)cycloheptane-1-carbonitrile (PubChem CID 62743119) has the molecular formula C18H28N2 and a molecular weight of 272.44 g/mol. Its IUPAC name is 2-(1-adamantylamino)cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-(1-adamantylamino)cycloheptane-1-carbonitrile
PubChem CID62743119
Molecular FormulaC18H28N2
Molecular Weight272.44 g/mol
Exact Mass272.23
IUPAC Name2-(1-adamantylamino)cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NC12CC3CC(CC(C3)C1)C2
InChIInChI=1S/C18H28N2/c19-12-16-4-2-1-3-5-17(16)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-17,20H,1-11H2
InChIKeyKNQSGGAMXCDHAE-UHFFFAOYSA-N
XLogP4.02
TPSA35.82 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(1-adamantylamino)cycloheptane-1-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(1-adamantylamino)cycloheptane-1-carbonitrile?
The IUPAC name of 2-(1-adamantylamino)cycloheptane-1-carbonitrile (CID 62743119) is 2-(1-adamantylamino)cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-(1-adamantylamino)cycloheptane-1-carbonitrile?
The canonical SMILES for 2-(1-adamantylamino)cycloheptane-1-carbonitrile is N#CC1CCCCCC1NC12CC3CC(CC(C3)C1)C2.
What is the InChIKey of 2-(1-adamantylamino)cycloheptane-1-carbonitrile?
The InChIKey is KNQSGGAMXCDHAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2/c19-12-16-4-2-1-3-5-17(16)20-18-9-13-6-14(10-18)8-15(7-13)11-18/h13-17,20H,1-11H2.
What are the key properties of 2-(1-adamantylamino)cycloheptane-1-carbonitrile?
2-(1-adamantylamino)cycloheptane-1-carbonitrile has a molecular weight of 272.44 g/mol, XLogP of 4.02, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-adamantylamino)cycloheptane-1-carbonitrile is sourced from PubChem (CID 62743119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).