N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine

C16H23NO2 — CID 80693397

IUPACN-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCC1(C)CCC(Nc2ccc3c(c2)OC(C)(C)O3)C1
InChIInChI=1S/C16H23NO2/c1-15(2)8-7-12(10-15)17-11-5-6-13-14(9-11)19-16(3,4)18-13/h5-6,9,12,17H,7-8,10H2,1-4H3
InChIKeyRBDSIVZJGKFRGG-UHFFFAOYSA-N
MW261.37 g/mol
LogP4.18
Rot. Bonds2

About N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine

N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine (PubChem CID 80693397) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
PubChem CID80693397
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC NameN-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCC1(C)CCC(Nc2ccc3c(c2)OC(C)(C)O3)C1
InChIInChI=1S/C16H23NO2/c1-15(2)8-7-12(10-15)17-11-5-6-13-14(9-11)19-16(3,4)18-13/h5-6,9,12,17H,7-8,10H2,1-4H3
InChIKeyRBDSIVZJGKFRGG-UHFFFAOYSA-N
XLogP4.18
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 54.18
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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Frequently Asked Questions

What is the IUPAC name of N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine (CID 80693397) is N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine is CC1(C)CCC(Nc2ccc3c(c2)OC(C)(C)O3)C1.
What is the InChIKey of N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine?
The InChIKey is RBDSIVZJGKFRGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-15(2)8-7-12(10-15)17-11-5-6-13-14(9-11)19-16(3,4)18-13/h5-6,9,12,17H,7-8,10H2,1-4H3.
What are the key properties of N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine?
N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine has a molecular weight of 261.37 g/mol, XLogP of 4.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-dimethylcyclopentyl)-2,2-dimethyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 80693397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).