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

C13H17NO2 — CID 43676340

IUPACN-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCC1(C)Oc2ccc(NCC3CC3)cc2O1
InChIInChI=1S/C13H17NO2/c1-13(2)15-11-6-5-10(7-12(11)16-13)14-8-9-3-4-9/h5-7,9,14H,3-4,8H2,1-2H3
InChIKeyWRWZXQXDPPPYDE-UHFFFAOYSA-N
MW219.28 g/mol
LogP3.02
Rot. Bonds3

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

N-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine (PubChem CID 43676340) has the molecular formula C13H17NO2 and a molecular weight of 219.28 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
PubChem CID43676340
Molecular FormulaC13H17NO2
Molecular Weight219.28 g/mol
Exact Mass219.13
IUPAC NameN-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine
SMILESCC1(C)Oc2ccc(NCC3CC3)cc2O1
InChIInChI=1S/C13H17NO2/c1-13(2)15-11-6-5-10(7-12(11)16-13)14-8-9-3-4-9/h5-7,9,14H,3-4,8H2,1-2H3
InChIKeyWRWZXQXDPPPYDE-UHFFFAOYSA-N
XLogP3.02
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.28
LogP ≤ 53.02
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-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine?
The IUPAC name of N-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine (CID 43676340) is N-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine is CC1(C)Oc2ccc(NCC3CC3)cc2O1.
What is the InChIKey of N-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine?
The InChIKey is WRWZXQXDPPPYDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO2/c1-13(2)15-11-6-5-10(7-12(11)16-13)14-8-9-3-4-9/h5-7,9,14H,3-4,8H2,1-2H3.
What are the key properties of N-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine?
N-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine has a molecular weight of 219.28 g/mol, XLogP of 3.02, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-2,2-dimethyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43676340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).