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

C17H25NO3 — CID 115642853

IUPACN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine
SMILESCOc1cc(CNC2CC(C)CC(C)C2)cc2c1OCO2
InChIInChI=1S/C17H25NO3/c1-11-4-12(2)6-14(5-11)18-9-13-7-15(19-3)17-16(8-13)20-10-21-17/h7-8,11-12,14,18H,4-6,9-10H2,1-3H3
InChIKeyWZLUHDCHKFHMCF-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.34
Rot. Bonds4

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

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine (PubChem CID 115642853) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine
PubChem CID115642853
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC NameN-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine
SMILESCOc1cc(CNC2CC(C)CC(C)C2)cc2c1OCO2
InChIInChI=1S/C17H25NO3/c1-11-4-12(2)6-14(5-11)18-9-13-7-15(19-3)17-16(8-13)20-10-21-17/h7-8,11-12,14,18H,4-6,9-10H2,1-3H3
InChIKeyWZLUHDCHKFHMCF-UHFFFAOYSA-N
XLogP3.34
TPSA39.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-4-methylcyclohexan-1-amine
CID 103653357
cis-(1R,2S)-N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-2-methylcyclopropan-1-amine
CID 124542831
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
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,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]propane-1,3-diamine
CID 134686709
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]cyclopent-3-en-1-amine
CID 115696385
N,N'-bis[(7-methoxy-1,3-benzodioxol-5-yl)methyl]heptane-1,7-diamine
CID 53484108
N-[(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]cyclooctanamine
CID 60590073

Frequently Asked Questions

What is the IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine?
The IUPAC name of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine (CID 115642853) is N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine.
What is the SMILES notation for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine?
The canonical SMILES for N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine is COc1cc(CNC2CC(C)CC(C)C2)cc2c1OCO2.
What is the InChIKey of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine?
The InChIKey is WZLUHDCHKFHMCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO3/c1-11-4-12(2)6-14(5-11)18-9-13-7-15(19-3)17-16(8-13)20-10-21-17/h7-8,11-12,14,18H,4-6,9-10H2,1-3H3.
What are the key properties of N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine?
N-[(7-methoxy-1,3-benzodioxol-5-yl)methyl]-3,5-dimethylcyclohexan-1-amine has a molecular weight of 291.39 g/mol, XLogP of 3.34, 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]-3,5-dimethylcyclohexan-1-amine is sourced from PubChem (CID 115642853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).