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

C18H27NO2 — CID 43078372

IUPACN-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine
SMILESCC(C)(C)C1CCCCC1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H27NO2/c1-18(2,3)14-6-4-5-7-15(14)19-11-13-8-9-16-17(10-13)21-12-20-16/h8-10,14-15,19H,4-7,11-12H2,1-3H3
InChIKeyXUOPITKCPRSNNA-UHFFFAOYSA-N
MW289.42 g/mol
LogP4.11
Rot. Bonds3

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

N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine (PubChem CID 43078372) has the molecular formula C18H27NO2 and a molecular weight of 289.42 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine
PubChem CID43078372
Molecular FormulaC18H27NO2
Molecular Weight289.42 g/mol
Exact Mass289.20
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine
SMILESCC(C)(C)C1CCCCC1NCc1ccc2c(c1)OCO2
InChIInChI=1S/C18H27NO2/c1-18(2,3)14-6-4-5-7-15(14)19-11-13-8-9-16-17(10-13)21-12-20-16/h8-10,14-15,19H,4-7,11-12H2,1-3H3
InChIKeyXUOPITKCPRSNNA-UHFFFAOYSA-N
XLogP4.11
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.42
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-methylcyclohexan-1-amine
CID 2852722
(1S,2R,3R)-N-(1,3-benzodioxol-5-ylmethyl)-2,3-dimethylcyclohexan-1-amine
CID 11882183
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
(2S,3S)-N-(1,3-benzodioxol-5-ylmethyl)-2-phenylpiperidin-3-amine
CID 57162412
N-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)cyclohexanamine;ethane
CID 142837750
1-(1,3-benzodioxol-5-yl)-N-cyclopentyloxymethanamine
CID 83229225
N-(1,3-benzodioxol-5-ylmethyl)-2,3,4,4a,9,9a-hexahydro-1H-carbazol-1-amine
CID 70993058
N-(1,3-benzodioxol-5-ylmethyl)-1-cyclohexylethanamine
CID 43767433
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethyl)-2-methoxycyclopentan-1-amine
CID 62087852
2,6-dibromo-4-[[(2-tert-butylcyclohexyl)amino]methyl]phenol
CID 107740537

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine (CID 43078372) is N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine is CC(C)(C)C1CCCCC1NCc1ccc2c(c1)OCO2.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine?
The InChIKey is XUOPITKCPRSNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO2/c1-18(2,3)14-6-4-5-7-15(14)19-11-13-8-9-16-17(10-13)21-12-20-16/h8-10,14-15,19H,4-7,11-12H2,1-3H3.
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine?
N-(1,3-benzodioxol-5-ylmethyl)-2-tert-butylcyclohexan-1-amine has a molecular weight of 289.42 g/mol, XLogP of 4.11, 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-tert-butylcyclohexan-1-amine is sourced from PubChem (CID 43078372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).