N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine

C17H25NO2 — CID 43097568

IUPACN-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC1CC(Nc2ccc3c(c2)OCCO3)CC(C)(C)C1
InChIInChI=1S/C17H25NO2/c1-12-8-14(11-17(2,3)10-12)18-13-4-5-15-16(9-13)20-7-6-19-15/h4-5,9,12,14,18H,6-8,10-11H2,1-3H3
InChIKeyOAWQVADGYLQASB-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.08
Rot. Bonds2

About N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine

N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 43097568) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID43097568
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC NameN-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESCC1CC(Nc2ccc3c(c2)OCCO3)CC(C)(C)C1
InChIInChI=1S/C17H25NO2/c1-12-8-14(11-17(2,3)10-12)18-13-4-5-15-16(9-13)20-7-6-19-15/h4-5,9,12,14,18H,6-8,10-11H2,1-3H3
InChIKeyOAWQVADGYLQASB-UHFFFAOYSA-N
XLogP4.08
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-(3-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193592
4-chloro-3-fluoro-N-(3,3,5-trimethylcyclohexyl)aniline
CID 43721505
4-methyl-3-(trifluoromethyl)-N-(3,3,5-trimethylcyclohexyl)aniline
CID 63456101
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-8-methyl-8-azabicyclo[3.2.1]octan-3-amine
CID 43131628
N,N-dimethyl-4-[(3,3,5-trimethylcyclohexyl)amino]benzamide
CID 43681991
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-5,5-dimethylpyrrolidin-3-amine
CID 115145670
methyl 2-chloro-5-[(3,3,5-trimethylcyclohexyl)amino]benzoate
CID 43672724
3-N-(2,3-dihydro-1,4-benzodioxin-6-yl)cyclopentane-1,3-diamine
CID 79462709
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)cyclobutane-1-carboxylic acid
CID 117027778
N-(2-methylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43193591
N-(4-propan-2-ylcycloheptyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 65087519
N-(2,6-dioxaspiro[4.5]decan-9-yl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 79902131

Frequently Asked Questions

What is the IUPAC name of N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine (CID 43097568) is N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine is CC1CC(Nc2ccc3c(c2)OCCO3)CC(C)(C)C1.
What is the InChIKey of N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is OAWQVADGYLQASB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-12-8-14(11-17(2,3)10-12)18-13-4-5-15-16(9-13)20-7-6-19-15/h4-5,9,12,14,18H,6-8,10-11H2,1-3H3.
What are the key properties of N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine?
N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 275.39 g/mol, XLogP of 4.08, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3,5-trimethylcyclohexyl)-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 43097568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).