N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine

C13H23NO2S — CID 114202259

IUPACN-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine
SMILESC#CC(NC1CCCC(S(C)(=O)=O)C1)C(C)C
InChIInChI=1S/C13H23NO2S/c1-5-13(10(2)3)14-11-7-6-8-12(9-11)17(4,15)16/h1,10-14H,6-9H2,2-4H3
InChIKeyWMTDODUMGITVAZ-UHFFFAOYSA-N
MW257.40 g/mol
LogP1.59
Rot. Bonds4

About N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine

N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine (PubChem CID 114202259) has the molecular formula C13H23NO2S and a molecular weight of 257.40 g/mol. Its IUPAC name is N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine
PubChem CID114202259
Molecular FormulaC13H23NO2S
Molecular Weight257.40 g/mol
Exact Mass257.14
IUPAC NameN-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine
SMILESC#CC(NC1CCCC(S(C)(=O)=O)C1)C(C)C
InChIInChI=1S/C13H23NO2S/c1-5-13(10(2)3)14-11-7-6-8-12(9-11)17(4,15)16/h1,10-14H,6-9H2,2-4H3
InChIKeyWMTDODUMGITVAZ-UHFFFAOYSA-N
XLogP1.59
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine 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

3-methylsulfonyl-N-(4,4,4-trifluorobutan-2-yl)cyclohexan-1-amine
CID 113348677
N-[(1S,3R)-3-methylsulfonylcyclohexyl]-4-propan-2-ylpiperidine-1-carboxamide
CID 95949202
N-[(1R)-1-(furan-2-yl)ethyl]-3-methylsulfonylcyclohexan-1-amine
CID 81399415
4-(4-methylpent-1-yn-3-ylamino)cyclohexan-1-ol
CID 130481330
3-methylsulfonyl-N-(2-prop-2-ynylsulfanylethyl)cyclohexan-1-amine
CID 114187660
2,3-dimethyl-3-[(3-methylsulfonylcyclohexyl)amino]butan-2-ol
CID 103993526
trans-(1R,3R)-N-(2-ethylbutyl)-3-methylsulfonylcyclohexan-1-amine
CID 97096018
3-methylsulfonyl-N-(1-phenylpropyl)cyclohexan-1-amine
CID 79002828
N-(4-methylcyclohexyl)-3-methylsulfonylcyclohexan-1-amine
CID 79032448
N-[(1R)-1-(3-bromophenyl)ethyl]-3-methylsulfonylcyclohexan-1-amine
CID 81381403
2-amino-1-(3-methylsulfonylcyclohexyl)propan-1-one
CID 116551695
trans-(1S,3S)-3-methylsulfonylcyclohexan-1-ol
CID 96581730

Frequently Asked Questions

What is the IUPAC name of N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine?
The IUPAC name of N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine (CID 114202259) is N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine.
What is the SMILES notation for N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine?
The canonical SMILES for N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine is C#CC(NC1CCCC(S(C)(=O)=O)C1)C(C)C.
What is the InChIKey of N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine?
The InChIKey is WMTDODUMGITVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23NO2S/c1-5-13(10(2)3)14-11-7-6-8-12(9-11)17(4,15)16/h1,10-14H,6-9H2,2-4H3.
What are the key properties of N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine?
N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine has a molecular weight of 257.40 g/mol, XLogP of 1.59, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methylpent-1-yn-3-yl)-3-methylsulfonylcyclohexan-1-amine is sourced from PubChem (CID 114202259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).