N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine

C16H31NO2S — CID 81034468

IUPACN-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine
SMILESCCCNCC1CCCC1C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C16H31NO2S/c1-3-10-17-12-14-7-5-9-16(14)13-6-4-8-15(11-13)20(2,18)19/h13-17H,3-12H2,1-2H3
InChIKeyAFCYHGUYHCFHGU-UHFFFAOYSA-N
MW301.50 g/mol
LogP3.01
Rot. Bonds6

About N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine

N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine (PubChem CID 81034468) has the molecular formula C16H31NO2S and a molecular weight of 301.50 g/mol. Its IUPAC name is N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine
PubChem CID81034468
Molecular FormulaC16H31NO2S
Molecular Weight301.50 g/mol
Exact Mass301.21
IUPAC NameN-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine
SMILESCCCNCC1CCCC1C1CCCC(S(C)(=O)=O)C1
InChIInChI=1S/C16H31NO2S/c1-3-10-17-12-14-7-5-9-16(14)13-6-4-8-15(11-13)20(2,18)19/h13-17H,3-12H2,1-2H3
InChIKeyAFCYHGUYHCFHGU-UHFFFAOYSA-N
XLogP3.01
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.50
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[[2-(3-methylsulfonylcyclohexyl)cyclobutyl]methyl]propan-1-amine
CID 81017516
N-[(2-cyclopropylcyclopentyl)methyl]propan-1-amine
CID 81033857
N-[[2-(3-ethylcyclohexyl)cyclohexyl]methyl]propan-1-amine
CID 81026761
N-[(2-cyclohexylcycloheptyl)methyl]propan-1-amine
CID 81026009
[2-(3-methylsulfonylcyclohexyl)cyclohexyl]methanamine
CID 81010799
N-[[2-(oxan-4-yl)cyclohexyl]methyl]propan-1-amine
CID 81028730
4-ethyl-2-(3-methylsulfonylcyclohexyl)cyclohexan-1-amine
CID 81013167
N-[[2-(3-methylcyclohexyl)-4-propylcyclohexyl]methyl]propan-1-amine
CID 81034865
N-[[2-(2-propylsulfonylethyl)cyclopentyl]methyl]propan-1-amine
CID 106735490
N-[[2-(6-oxa-2-thiaspiro[4.5]decan-9-yl)cyclopentyl]methyl]propan-1-amine
CID 81033535
1-(3-methylsulfonylcyclohexyl)pentane-1,2-diol
CID 103455003
N-[[(1R,2S)-2-methylcyclopropyl]methyl]propan-1-amine
CID 93261342

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine?
The IUPAC name of N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine (CID 81034468) is N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine.
What is the SMILES notation for N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine?
The canonical SMILES for N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine is CCCNCC1CCCC1C1CCCC(S(C)(=O)=O)C1.
What is the InChIKey of N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine?
The InChIKey is AFCYHGUYHCFHGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31NO2S/c1-3-10-17-12-14-7-5-9-16(14)13-6-4-8-15(11-13)20(2,18)19/h13-17H,3-12H2,1-2H3.
What are the key properties of N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine?
N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine has a molecular weight of 301.50 g/mol, XLogP of 3.01, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylsulfonylcyclohexyl)cyclopentyl]methyl]propan-1-amine is sourced from PubChem (CID 81034468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).