N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine

C15H21NO2 — CID 2852722

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
SMILESCC1CCCCC1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO2/c1-11-4-2-3-5-13(11)16-9-12-6-7-14-15(8-12)18-10-17-14/h6-8,11,13,16H,2-5,9-10H2,1H3
InChIKeyPQENMMWEJCXONM-UHFFFAOYSA-N
MW247.34 g/mol
LogP3.08
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine (PubChem CID 2852722) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
PubChem CID2852722
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
SMILESCC1CCCCC1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C15H21NO2/c1-11-4-2-3-5-13(11)16-9-12-6-7-14-15(8-12)18-10-17-14/h6-8,11,13,16H,2-5,9-10H2,1H3
InChIKeyPQENMMWEJCXONM-UHFFFAOYSA-N
XLogP3.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
CID 11882183
N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine
CID 43078372
N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine
CID 81320852
2-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)cyclohexan-1-ol
CID 62358859
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethylcyclohexan-1-amine
CID 79828685
N-(1,3-benzodioxol-4-ylmethyl)-2-methylcyclohexan-1-amine
CID 43583510
(2S,3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylpiperidin-3-amine
CID 57162412
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine
CID 115716425
N-(1,3-benzodioxol-5-ylmethyl)-N'-[(1R,2S,3R)-2,3-dimethylcyclohexyl]butanediamide
CID 7316037
1-(1,3-benzodioxol-5-yl)-N-cyclopentyloxymethanamine
CID 83229225
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexanamine;ethane
CID 142837750
N-[(3-bromophenyl)methyl]-2-methylcyclohexan-1-amine
CID 43178720

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine (CID 2852722) is N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine is CC1CCCCC1NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine?
The InChIKey is PQENMMWEJCXONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO2/c1-11-4-2-3-5-13(11)16-9-12-6-7-14-15(8-12)18-10-17-14/h6-8,11,13,16H,2-5,9-10H2,1H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine has a molecular weight of 247.34 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine is sourced from PubChem (CID 2852722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).