N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine

C18H25NOS — CID 103930642

IUPACN-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCC(NC(C)c2oc3ccccc3c2C)C1
InChIInChI=1S/C18H25NOS/c1-12-16-9-4-5-10-17(16)20-18(12)13(2)19-14-7-6-8-15(11-14)21-3/h4-5,9-10,13-15,19H,6-8,11H2,1-3H3
InChIKeyAPEXOPOIXUEJOA-UHFFFAOYSA-N
MW303.47 g/mol
LogP5.07
Rot. Bonds4

About N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine

N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine (PubChem CID 103930642) has the molecular formula C18H25NOS and a molecular weight of 303.47 g/mol. Its IUPAC name is N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine
PubChem CID103930642
Molecular FormulaC18H25NOS
Molecular Weight303.47 g/mol
Exact Mass303.17
IUPAC NameN-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine
SMILESCSC1CCCC(NC(C)c2oc3ccccc3c2C)C1
InChIInChI=1S/C18H25NOS/c1-12-16-9-4-5-10-17(16)20-18(12)13(2)19-14-7-6-8-15(11-14)21-3/h4-5,9-10,13-15,19H,6-8,11H2,1-3H3
InChIKeyAPEXOPOIXUEJOA-UHFFFAOYSA-N
XLogP5.07
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500303.47
LogP ≤ 55.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]cyclohexan-1-amine
CID 43761485
3-methoxy-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]cyclopentan-1-amine
CID 103082873
N-[1-(2-bromophenyl)ethyl]-3-methylsulfanylcyclohexan-1-amine
CID 114122278
N-[1-(3-ethyl-1-benzofuran-2-yl)ethyl]cyclobutanamine
CID 55067360
2,6-dimethyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]piperidin-1-amine
CID 83009316
N-(dicyclopropylmethyl)-1-(3-methyl-1-benzofuran-2-yl)ethanamine
CID 43768499
3-[1-(3-methyl-1-benzofuran-2-yl)ethylamino]azepan-2-one
CID 43782012
2-[[(1R)-1-(3-methyl-1-benzofuran-2-yl)ethyl]carbamoyl]cyclopropane-1-carboxylic acid
CID 120701736
cyclohexyl-(3-methyl-1-benzofuran-2-yl)methanol
CID 66778623
2-methyl-N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylpropan-1-amine
CID 63981303
N-[1-(2-methoxy-4-methylphenyl)ethyl]-3-methylsulfanylcyclohexan-1-amine
CID 103784544
1-[(1S)-1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-(1-propan-2-ylpiperidin-4-yl)urea
CID 166532520

Frequently Asked Questions

What is the IUPAC name of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine?
The IUPAC name of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine (CID 103930642) is N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine.
What is the SMILES notation for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine?
The canonical SMILES for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine is CSC1CCCC(NC(C)c2oc3ccccc3c2C)C1.
What is the InChIKey of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine?
The InChIKey is APEXOPOIXUEJOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25NOS/c1-12-16-9-4-5-10-17(16)20-18(12)13(2)19-14-7-6-8-15(11-14)21-3/h4-5,9-10,13-15,19H,6-8,11H2,1-3H3.
What are the key properties of N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine?
N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine has a molecular weight of 303.47 g/mol, XLogP of 5.07, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(3-methyl-1-benzofuran-2-yl)ethyl]-3-methylsulfanylcyclohexan-1-amine is sourced from PubChem (CID 103930642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).