2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile

C13H24N2OS — CID 114171871

IUPAC2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NCCSCCCO
InChIInChI=1S/C13H24N2OS/c14-11-12-5-2-1-3-6-13(12)15-7-10-17-9-4-8-16/h12-13,15-16H,1-10H2
InChIKeyNGRDUOUMGJCTQT-UHFFFAOYSA-N
MW256.41 g/mol
LogP2.16
Rot. Bonds7

About 2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile

2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile (PubChem CID 114171871) has the molecular formula C13H24N2OS and a molecular weight of 256.41 g/mol. Its IUPAC name is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile.

Molecular Properties

Compound Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile
PubChem CID114171871
Molecular FormulaC13H24N2OS
Molecular Weight256.41 g/mol
Exact Mass256.16
IUPAC Name2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile
SMILESN#CC1CCCCCC1NCCSCCCO
InChIInChI=1S/C13H24N2OS/c14-11-12-5-2-1-3-6-13(12)15-7-10-17-9-4-8-16/h12-13,15-16H,1-10H2
InChIKeyNGRDUOUMGJCTQT-UHFFFAOYSA-N
XLogP2.16
TPSA56.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.41
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[2-(3-hydroxypropylsulfanyl)ethylamino]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

Related Compounds

2-(2-hydroxyethylamino)cycloheptane-1-carbonitrile
CID 62741123
trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclohexan-1-ol
CID 106310392
2-(2-methylsulfanylethylamino)cycloheptane-1-carbonitrile
CID 63965986
3-[2-[(2-cyclohexylcyclohexyl)amino]ethylsulfanyl]propan-1-ol
CID 106309376
trans-(1S,2S)-2-[2-(3-hydroxypropylsulfanyl)ethylamino]cyclopentan-1-ol
CID 106310200
2-(2-aminoethylamino)cycloheptane-1-carbonitrile
CID 62742996
3-[2-[(2-pyrrolidin-2-ylcyclohexyl)amino]ethylsulfanyl]propan-1-ol
CID 106309489
2-[3-(diethylamino)propylamino]cyclohexane-1-carbonitrile
CID 62741850
3-[(2-cyanocycloheptyl)amino]-N-methylpropanamide
CID 62742466
2-[[1-(2-hydroxyethyl)cyclopropyl]methylamino]cycloheptane-1-carbonitrile
CID 114756575
3-[(2-cyanocycloheptyl)amino]-N-cyclopropylpropanamide
CID 79393765
2-(2-hydroxypropylamino)cycloheptane-1-carbonitrile
CID 62741297

Frequently Asked Questions

What is the IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile?
The IUPAC name of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile (CID 114171871) is 2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile.
What is the SMILES notation for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile?
The canonical SMILES for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile is N#CC1CCCCCC1NCCSCCCO.
What is the InChIKey of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile?
The InChIKey is NGRDUOUMGJCTQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N2OS/c14-11-12-5-2-1-3-6-13(12)15-7-10-17-9-4-8-16/h12-13,15-16H,1-10H2.
What are the key properties of 2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile?
2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile has a molecular weight of 256.41 g/mol, XLogP of 2.16, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(3-hydroxypropylsulfanyl)ethylamino]cycloheptane-1-carbonitrile is sourced from PubChem (CID 114171871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).