N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine

C17H25NO2 — CID 81320852

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine
SMILESCC1CC(C)(C)CCC1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO2/c1-12-9-17(2,3)7-6-14(12)18-10-13-4-5-15-16(8-13)20-11-19-15/h4-5,8,12,14,18H,6-7,9-11H2,1-3H3
InChIKeyPELALOSMORLCKJ-UHFFFAOYSA-N
MW275.39 g/mol
LogP3.72
Rot. Bonds3

About N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine

N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine (PubChem CID 81320852) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine
PubChem CID81320852
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine
SMILESCC1CC(C)(C)CCC1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C17H25NO2/c1-12-9-17(2,3)7-6-14(12)18-10-13-4-5-15-16(8-13)20-11-19-15/h4-5,8,12,14,18H,6-7,9-11H2,1-3H3
InChIKeyPELALOSMORLCKJ-UHFFFAOYSA-N
XLogP3.72
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
2,4,4-trimethyl-N-[(4-methylphenyl)methyl]cyclohexan-1-amine
CID 81321644
(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)-2,2-dimethylcyclohexan-1-amine
CID 79828685
N-(1,3-benzodioxol-5-ylmethyl)-1,7,7-trimethylbicyclo[2.2.1]heptan-2-amine
CID 43222587
2,4,4-trimethyl-N-[(2-methylphenyl)methyl]cyclohexan-1-amine
CID 81321590
(1S,5R,6R)-N-(1,3-benzodioxol-5-ylmethyl)-7,7-dimethyl-2-oxabicyclo[3.2.0]heptan-6-amine
CID 97043726
1-(1,3-benzodioxol-5-yl)-N-[(1-methylcyclopropyl)methyl]methanamine
CID 107165772
N-(1,3-benzodioxol-5-ylmethyl)-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79352053
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-1,3-dimethylpiperidin-4-amine
CID 115716425
1,2-bis(1,3-benzodioxol-5-ylmethyl)hydrazine;hydrochloride
CID 54605734

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine (CID 81320852) is N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine is CC1CC(C)(C)CCC1NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine?
The InChIKey is PELALOSMORLCKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-9-17(2,3)7-6-14(12)18-10-13-4-5-15-16(8-13)20-11-19-15/h4-5,8,12,14,18H,6-7,9-11H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2,4,4-trimethylcyclohexan-1-amine has a molecular weight of 275.39 g/mol, XLogP of 3.72, 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)-2,4,4-trimethylcyclohexan-1-amine is sourced from PubChem (CID 81320852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).