N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine

C18H32N2S — CID 80719822

IUPACN-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine
SMILESCCNCc1cc(CN(C)C2CCC(C)(C)CC2)c(C)s1
InChIInChI=1S/C18H32N2S/c1-6-19-12-17-11-15(14(2)21-17)13-20(5)16-7-9-18(3,4)10-8-16/h11,16,19H,6-10,12-13H2,1-5H3
InChIKeyANHLWIOODJBQIK-UHFFFAOYSA-N
MW308.54 g/mol
LogP4.57
Rot. Bonds6

About N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine

N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine (PubChem CID 80719822) has the molecular formula C18H32N2S and a molecular weight of 308.54 g/mol. Its IUPAC name is N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine
PubChem CID80719822
Molecular FormulaC18H32N2S
Molecular Weight308.54 g/mol
Exact Mass308.23
IUPAC NameN-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine
SMILESCCNCc1cc(CN(C)C2CCC(C)(C)CC2)c(C)s1
InChIInChI=1S/C18H32N2S/c1-6-19-12-17-11-15(14(2)21-17)13-20(5)16-7-9-18(3,4)10-8-16/h11,16,19H,6-10,12-13H2,1-5H3
InChIKeyANHLWIOODJBQIK-UHFFFAOYSA-N
XLogP4.57
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.54
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine (CID 80719822) is N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine is CCNCc1cc(CN(C)C2CCC(C)(C)CC2)c(C)s1.
What is the InChIKey of N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine?
The InChIKey is ANHLWIOODJBQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N2S/c1-6-19-12-17-11-15(14(2)21-17)13-20(5)16-7-9-18(3,4)10-8-16/h11,16,19H,6-10,12-13H2,1-5H3.
What are the key properties of N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine?
N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine has a molecular weight of 308.54 g/mol, XLogP of 4.57, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-(ethylaminomethyl)-2-methylthiophen-3-yl]methyl]-N,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 80719822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).