6-chloro-N-octyl-1,3-benzodioxol-5-amine

C15H22ClNO2 — CID 43685767

IUPAC6-chloro-N-octyl-1,3-benzodioxol-5-amine
SMILESCCCCCCCCNc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C15H22ClNO2/c1-2-3-4-5-6-7-8-17-13-10-15-14(9-12(13)16)18-11-19-15/h9-10,17H,2-8,11H2,1H3
InChIKeyLEHRWFANWHJGJJ-UHFFFAOYSA-N
MW283.80 g/mol
LogP4.84
Rot. Bonds8

About 6-chloro-N-octyl-1,3-benzodioxol-5-amine

6-chloro-N-octyl-1,3-benzodioxol-5-amine (PubChem CID 43685767) has the molecular formula C15H22ClNO2 and a molecular weight of 283.80 g/mol. Its IUPAC name is 6-chloro-N-octyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-octyl-1,3-benzodioxol-5-amine
PubChem CID43685767
Molecular FormulaC15H22ClNO2
Molecular Weight283.80 g/mol
Exact Mass283.13
IUPAC Name6-chloro-N-octyl-1,3-benzodioxol-5-amine
SMILESCCCCCCCCNc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C15H22ClNO2/c1-2-3-4-5-6-7-8-17-13-10-15-14(9-12(13)16)18-11-19-15/h9-10,17H,2-8,11H2,1H3
InChIKeyLEHRWFANWHJGJJ-UHFFFAOYSA-N
XLogP4.84
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.80
LogP ≤ 54.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 6-chloro-N-octyl-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

6-chloro-N-pentyl-1,3-benzodioxol-5-amine
CID 43685737
2,5-dichloro-4-methyl-N-octylaniline
CID 113445759
6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine
CID 63953885
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
2,4-dichloro-N-decylaniline
CID 63489638
2-chloro-5-methyl-4-N-octylbenzene-1,4-diamine
CID 115566164
2-chloro-N-decyl-4-methylaniline
CID 63489010
6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine
CID 43685886
6-chloro-N-[(2,5-dimethylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 63429722
2-chloro-4-iodo-N-octylaniline
CID 63445374
N-[(7-chloro-1,3-benzodioxol-5-yl)methyl]octan-1-amine
CID 78911417
N-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)octanamide
CID 134045874

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-octyl-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-octyl-1,3-benzodioxol-5-amine (CID 43685767) is 6-chloro-N-octyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-octyl-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-octyl-1,3-benzodioxol-5-amine is CCCCCCCCNc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 6-chloro-N-octyl-1,3-benzodioxol-5-amine?
The InChIKey is LEHRWFANWHJGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClNO2/c1-2-3-4-5-6-7-8-17-13-10-15-14(9-12(13)16)18-11-19-15/h9-10,17H,2-8,11H2,1H3.
What are the key properties of 6-chloro-N-octyl-1,3-benzodioxol-5-amine?
6-chloro-N-octyl-1,3-benzodioxol-5-amine has a molecular weight of 283.80 g/mol, XLogP of 4.84, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-octyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43685767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).