4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine

C17H25NO3 — CID 115584764

IUPAC4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine
SMILESCCC1CCC(NCc2cc(OC)c3c(c2)OCO3)CC1
InChIInChI=1S/C17H25NO3/c1-3-12-4-6-14(7-5-12)18-10-13-8-15(19-2)17-16(9-13)20-11-21-17/h8-9,12,14,18H,3-7,10-11H2,1-2H3
InChIKeyHIYXCPPPAOKPNT-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.48
Rot. Bonds5

About 4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine

4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine (PubChem CID 115584764) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is 4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine.

Molecular Properties

Compound Name4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine
PubChem CID115584764
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine
SMILESCCC1CCC(NCc2cc(OC)c3c(c2)OCO3)CC1
InChIInChI=1S/C17H25NO3/c1-3-12-4-6-14(7-5-12)18-10-13-8-15(19-2)17-16(9-13)20-11-21-17/h8-9,12,14,18H,3-7,10-11H2,1-2H3
InChIKeyHIYXCPPPAOKPNT-UHFFFAOYSA-N
XLogP3.48
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine with MolForge

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Related Compounds

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine
CID 103653357
4-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol;hydrochloride
CID 56827806
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]-4-ethylcyclohexan-1-amine
CID 63454425
3-ethylsulfanyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclopentan-1-amine
CID 103702421
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 115642853
4-[[(4-ethylcyclohexyl)amino]methyl]-2,6-dimethoxyphenol
CID 60957872
cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine
CID 124542831
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(2-methylprop-2-enyl)piperidin-4-amine
CID 119124428
cyclopropyl-[4-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]piperidin-1-yl]methanone
CID 56808723
4-[[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]methyl]cyclohexan-1-ol
CID 106124710
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 60590073
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-1-(3-methylcyclopentyl)methanamine
CID 107411697

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine?
The IUPAC name of 4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine (CID 115584764) is 4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine.
What is the SMILES notation for 4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine?
The canonical SMILES for 4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine is CCC1CCC(NCc2cc(OC)c3c(c2)OCO3)CC1.
What is the InChIKey of 4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine?
The InChIKey is HIYXCPPPAOKPNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-12-4-6-14(7-5-12)18-10-13-8-15(19-2)17-16(9-13)20-11-21-17/h8-9,12,14,18H,3-7,10-11H2,1-2H3.
What are the key properties of 4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine?
4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine has a molecular weight of 291.39 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine is sourced from PubChem (CID 115584764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).