N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine

C13H27NOS — CID 103931438

IUPACN-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCCC1NCCOC(C)(C)C
InChIInChI=1S/C13H27NOS/c1-13(2,3)15-10-9-14-11-7-5-6-8-12(11)16-4/h11-12,14H,5-10H2,1-4H3
InChIKeyJDWMFMBVDGFLIT-UHFFFAOYSA-N
MW245.43 g/mol
LogP3.07
Rot. Bonds5

About N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine

N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine (PubChem CID 103931438) has the molecular formula C13H27NOS and a molecular weight of 245.43 g/mol. Its IUPAC name is N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine
PubChem CID103931438
Molecular FormulaC13H27NOS
Molecular Weight245.43 g/mol
Exact Mass245.18
IUPAC NameN-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCCC1NCCOC(C)(C)C
InChIInChI=1S/C13H27NOS/c1-13(2,3)15-10-9-14-11-7-5-6-8-12(11)16-4/h11-12,14H,5-10H2,1-4H3
InChIKeyJDWMFMBVDGFLIT-UHFFFAOYSA-N
XLogP3.07
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.43
LogP ≤ 53.07
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

2-methyl-N-[2-[(2-methylpropan-2-yl)oxy]ethyl]cycloheptan-1-amine
CID 112589213
N-[2-(2-methoxyethoxy)ethyl]-2-methylsulfanylcyclohexan-1-amine
CID 115712458
N-(2,2-dimethylpropyl)-2-methylsulfanylcyclohexan-1-amine
CID 103779067
2-methylsulfanyl-N-propylcyclododecan-1-amine
CID 64628691
N-[2-(3-methylbutoxy)ethyl]-2-methylsulfanylcyclohexan-1-amine
CID 103779518
N-(cyclopentylmethyl)-2-methylsulfanylcyclohexan-1-amine
CID 115712400
N-(cyclohexylmethyl)-2-methylsulfanylcyclohexan-1-amine
CID 103775456
N-[2-(4-methoxyphenoxy)ethyl]-2-methylsulfanylcyclohexan-1-amine
CID 103776401
2-methylsulfanyl-N-(2-methylsulfonylethyl)cyclohexan-1-amine
CID 115714483
2,3-dimethyl-1-[(2-methylsulfanylcyclohexyl)amino]butan-2-ol
CID 103783162
N-[2-(2-methoxyphenoxy)ethyl]-2-methylsulfanylcyclohexan-1-amine
CID 103775995
N-[2-(4-methoxyphenyl)ethyl]-2-methylsulfanylcyclohexan-1-amine
CID 103775345

Frequently Asked Questions

What is the IUPAC name of N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine?
The IUPAC name of N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine (CID 103931438) is N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine?
The canonical SMILES for N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine is CSC1CCCCC1NCCOC(C)(C)C.
What is the InChIKey of N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine?
The InChIKey is JDWMFMBVDGFLIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H27NOS/c1-13(2,3)15-10-9-14-11-7-5-6-8-12(11)16-4/h11-12,14H,5-10H2,1-4H3.
What are the key properties of N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine?
N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine has a molecular weight of 245.43 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2-methylpropan-2-yl)oxy]ethyl]-2-methylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 103931438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).