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

C16H23NO3 — CID 103653357

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine
SMILESCOc1cc(CNC2CCC(C)CC2)cc2c1OCO2
InChIInChI=1S/C16H23NO3/c1-11-3-5-13(6-4-11)17-9-12-7-14(18-2)16-15(8-12)19-10-20-16/h7-8,11,13,17H,3-6,9-10H2,1-2H3
InChIKeyJBUHSCXQHBGIFG-UHFFFAOYSA-N
MW277.36 g/mol
LogP3.09
Rot. Bonds4

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

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine (PubChem CID 103653357) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine
PubChem CID103653357
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine
SMILESCOc1cc(CNC2CCC(C)CC2)cc2c1OCO2
InChIInChI=1S/C16H23NO3/c1-11-3-5-13(6-4-11)17-9-12-7-14(18-2)16-15(8-12)19-10-20-16/h7-8,11,13,17H,3-6,9-10H2,1-2H3
InChIKeyJBUHSCXQHBGIFG-UHFFFAOYSA-N
XLogP3.09
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(7-methoxy-1,3-benzodioxol-5-yl)methylamino]cyclohexan-1-ol;hydrochloride
CID 56827806
4-ethyl-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]cyclohexan-1-amine
CID 115584764
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine
CID 115642853
cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine
CID 124542831
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]-1-(3-methylcyclopentyl)methanamine
CID 107411697
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
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 60590073
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclopent-3-en-1-amine
CID 115696385
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]cyclopropanamine
CID 43087529

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine (CID 103653357) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine is COc1cc(CNC2CCC(C)CC2)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine?
The InChIKey is JBUHSCXQHBGIFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11-3-5-13(6-4-11)17-9-12-7-14(18-2)16-15(8-12)19-10-20-16/h7-8,11,13,17H,3-6,9-10H2,1-2H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine has a molecular weight of 277.36 g/mol, XLogP of 3.09, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine is sourced from PubChem (CID 103653357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).