N-(2-methylbutyl)-1,3-benzodioxol-5-amine

C12H17NO2 — CID 43201672

IUPACN-(2-methylbutyl)-1,3-benzodioxol-5-amine
SMILESCCC(C)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO2/c1-3-9(2)7-13-10-4-5-11-12(6-10)15-8-14-11/h4-6,9,13H,3,7-8H2,1-2H3
InChIKeyNKURNCLAWDCGQM-UHFFFAOYSA-N
MW207.27 g/mol
LogP2.87
Rot. Bonds4

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

N-(2-methylbutyl)-1,3-benzodioxol-5-amine (PubChem CID 43201672) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is N-(2-methylbutyl)-1,3-benzodioxol-5-amine.

Molecular Properties

Compound NameN-(2-methylbutyl)-1,3-benzodioxol-5-amine
PubChem CID43201672
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC NameN-(2-methylbutyl)-1,3-benzodioxol-5-amine
SMILESCCC(C)CNc1ccc2c(c1)OCO2
InChIInChI=1S/C12H17NO2/c1-3-9(2)7-13-10-4-5-11-12(6-10)15-8-14-11/h4-6,9,13H,3,7-8H2,1-2H3
InChIKeyNKURNCLAWDCGQM-UHFFFAOYSA-N
XLogP2.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-(2-methylbutyl)-1,3-benzodioxol-5-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

(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-2-ol
CID 39242231
N-[(1-butan-2-ylpyrazol-3-yl)methyl]-1,3-benzodioxol-5-amine
CID 64801213
N-[1-(4-fluorophenyl)propyl]-1,3-benzodioxol-5-amine
CID 43196975
3-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-2-methylpropanenitrile
CID 43245373
1-(1,3-benzodioxol-5-yl)-3-pentan-3-ylurea
CID 47132811
N-octan-2-yl-1,3-benzodioxol-5-amine
CID 43129908
(2S)-2-amino-N-(1,3-benzodioxol-5-yl)butanamide
CID 79025249
3-(1,3-benzodioxol-5-yl)-1,1-bis(2-methylpropyl)thiourea
CID 19653231
N-(1,3-benzodioxol-5-ylmethyl)-2-methylpentan-1-amine
CID 43202757
N-[(4-tert-butylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 4789444
1-(1,3-benzodioxol-5-yl)-3-[(1R)-1-[4-[(2S)-butan-2-yl]phenyl]propyl]thiourea
CID 2207383
(2S,3S)-N-(1,3-benzodioxol-5-yl)-2-(carbamoylamino)-3-methylpentanamide
CID 2373139

Frequently Asked Questions

What is the IUPAC name of N-(2-methylbutyl)-1,3-benzodioxol-5-amine?
The IUPAC name of N-(2-methylbutyl)-1,3-benzodioxol-5-amine (CID 43201672) is N-(2-methylbutyl)-1,3-benzodioxol-5-amine.
What is the SMILES notation for N-(2-methylbutyl)-1,3-benzodioxol-5-amine?
The canonical SMILES for N-(2-methylbutyl)-1,3-benzodioxol-5-amine is CCC(C)CNc1ccc2c(c1)OCO2.
What is the InChIKey of N-(2-methylbutyl)-1,3-benzodioxol-5-amine?
The InChIKey is NKURNCLAWDCGQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-3-9(2)7-13-10-4-5-11-12(6-10)15-8-14-11/h4-6,9,13H,3,7-8H2,1-2H3.
What are the key properties of N-(2-methylbutyl)-1,3-benzodioxol-5-amine?
N-(2-methylbutyl)-1,3-benzodioxol-5-amine has a molecular weight of 207.27 g/mol, XLogP of 2.87, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methylbutyl)-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43201672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).