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

C12H16ClNO2 — CID 43685737

IUPAC6-chloro-N-pentyl-1,3-benzodioxol-5-amine
SMILESCCCCCNc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H16ClNO2/c1-2-3-4-5-14-10-7-12-11(6-9(10)13)15-8-16-12/h6-7,14H,2-5,8H2,1H3
InChIKeyDPCSSNVVZCQILJ-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.67
Rot. Bonds5

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

6-chloro-N-pentyl-1,3-benzodioxol-5-amine (PubChem CID 43685737) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 6-chloro-N-pentyl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-pentyl-1,3-benzodioxol-5-amine
PubChem CID43685737
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name6-chloro-N-pentyl-1,3-benzodioxol-5-amine
SMILESCCCCCNc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H16ClNO2/c1-2-3-4-5-14-10-7-12-11(6-9(10)13)15-8-16-12/h6-7,14H,2-5,8H2,1H3
InChIKeyDPCSSNVVZCQILJ-UHFFFAOYSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 53.67
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'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-pentyl-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-pentyl-1,3-benzodioxol-5-amine (CID 43685737) is 6-chloro-N-pentyl-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-pentyl-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-pentyl-1,3-benzodioxol-5-amine is CCCCCNc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 6-chloro-N-pentyl-1,3-benzodioxol-5-amine?
The InChIKey is DPCSSNVVZCQILJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-2-3-4-5-14-10-7-12-11(6-9(10)13)15-8-16-12/h6-7,14H,2-5,8H2,1H3.
What are the key properties of 6-chloro-N-pentyl-1,3-benzodioxol-5-amine?
6-chloro-N-pentyl-1,3-benzodioxol-5-amine has a molecular weight of 241.72 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-pentyl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43685737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).