N-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine

C17H27NOS — CID 107559313

IUPACN-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine
SMILESCC1(C)CCC(OCc2ccc(CNC3CC3)s2)CC1
InChIInChI=1S/C17H27NOS/c1-17(2)9-7-14(8-10-17)19-12-16-6-5-15(20-16)11-18-13-3-4-13/h5-6,13-14,18H,3-4,7-12H2,1-2H3
InChIKeyXGTJYLLPARGMFD-UHFFFAOYSA-N
MW293.48 g/mol
LogP4.49
Rot. Bonds6

About N-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine

N-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine (PubChem CID 107559313) has the molecular formula C17H27NOS and a molecular weight of 293.48 g/mol. Its IUPAC name is N-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine
PubChem CID107559313
Molecular FormulaC17H27NOS
Molecular Weight293.48 g/mol
Exact Mass293.18
IUPAC NameN-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine
SMILESCC1(C)CCC(OCc2ccc(CNC3CC3)s2)CC1
InChIInChI=1S/C17H27NOS/c1-17(2)9-7-14(8-10-17)19-12-16-6-5-15(20-16)11-18-13-3-4-13/h5-6,13-14,18H,3-4,7-12H2,1-2H3
InChIKeyXGTJYLLPARGMFD-UHFFFAOYSA-N
XLogP4.49
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.48
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine?
The IUPAC name of N-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine (CID 107559313) is N-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine.
What is the SMILES notation for N-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine?
The canonical SMILES for N-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine is CC1(C)CCC(OCc2ccc(CNC3CC3)s2)CC1.
What is the InChIKey of N-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine?
The InChIKey is XGTJYLLPARGMFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NOS/c1-17(2)9-7-14(8-10-17)19-12-16-6-5-15(20-16)11-18-13-3-4-13/h5-6,13-14,18H,3-4,7-12H2,1-2H3.
What are the key properties of N-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine?
N-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine has a molecular weight of 293.48 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4,4-dimethylcyclohexyl)oxymethyl]thiophen-2-yl]methyl]cyclopropanamine is sourced from PubChem (CID 107559313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).