N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine

C13H25NOS — CID 86799446

IUPACN-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine
SMILESCC1=CCCC(C)C1CNCC(C)S(C)=O
InChIInChI=1S/C13H25NOS/c1-10-6-5-7-11(2)13(10)9-14-8-12(3)16(4)15/h6,11-14H,5,7-9H2,1-4H3
InChIKeyDTHDAAIEJBGXJU-UHFFFAOYSA-N
MW243.42 g/mol
LogP2.34
Rot. Bonds5

About N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine

N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine (PubChem CID 86799446) has the molecular formula C13H25NOS and a molecular weight of 243.42 g/mol. Its IUPAC name is N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine.

Molecular Properties

Compound NameN-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine
PubChem CID86799446
Molecular FormulaC13H25NOS
Molecular Weight243.42 g/mol
Exact Mass243.17
IUPAC NameN-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine
SMILESCC1=CCCC(C)C1CNCC(C)S(C)=O
InChIInChI=1S/C13H25NOS/c1-10-6-5-7-11(2)13(10)9-14-8-12(3)16(4)15/h6,11-14H,5,7-9H2,1-4H3
InChIKeyDTHDAAIEJBGXJU-UHFFFAOYSA-N
XLogP2.34
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.42
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine?
The IUPAC name of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine (CID 86799446) is N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine.
What is the SMILES notation for N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine?
The canonical SMILES for N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine is CC1=CCCC(C)C1CNCC(C)S(C)=O.
What is the InChIKey of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine?
The InChIKey is DTHDAAIEJBGXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25NOS/c1-10-6-5-7-11(2)13(10)9-14-8-12(3)16(4)15/h6,11-14H,5,7-9H2,1-4H3.
What are the key properties of N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine?
N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine has a molecular weight of 243.42 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,6-dimethylcyclohex-2-en-1-yl)methyl]-2-methylsulfinylpropan-1-amine is sourced from PubChem (CID 86799446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).