6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine

C12H16ClNO2 — CID 43685886

IUPAC6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine
SMILESCCC(CC)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H16ClNO2/c1-3-8(4-2)14-10-6-12-11(5-9(10)13)15-7-16-12/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyWGUKODIQVSYISH-UHFFFAOYSA-N
MW241.72 g/mol
LogP3.67
Rot. Bonds4

About 6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine

6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine (PubChem CID 43685886) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine.

Molecular Properties

Compound Name6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine
PubChem CID43685886
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine
SMILESCCC(CC)Nc1cc2c(cc1Cl)OCO2
InChIInChI=1S/C12H16ClNO2/c1-3-8(4-2)14-10-6-12-11(5-9(10)13)15-7-16-12/h5-6,8,14H,3-4,7H2,1-2H3
InChIKeyWGUKODIQVSYISH-UHFFFAOYSA-N
XLogP3.67
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
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'}

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Related Compounds

6-chloro-N-prop-2-ynyl-1,3-benzodioxol-5-amine
CID 63953885
1-[(2R)-butan-2-yl]-3-(6-chloro-1,3-benzodioxol-5-yl)urea
CID 51928180
6-chloro-N-pentyl-1,3-benzodioxol-5-amine
CID 43685737
6-chloro-N-[1-(furan-2-yl)propan-2-yl]-1,3-benzodioxol-5-amine
CID 55181891
2-(aminomethyl)-N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 65224990
4-[1-[(6-chloro-1,3-benzodioxol-5-yl)amino]ethyl]phenol
CID 43685872
6-chloro-N-octyl-1,3-benzodioxol-5-amine
CID 43685767
N-(6-chloro-1,3-benzodioxol-5-yl)butanamide
CID 34536772
6-chloro-N-(4-ethylcyclohexyl)-1,3-benzodioxol-5-amine
CID 43685795
1-(6-chloro-1,3-benzodioxol-5-yl)propan-1-ol
CID 83988194
6-chloro-N-[1-(1,3-thiazol-2-yl)ethyl]-1,3-benzodioxol-5-amine
CID 64993019
6-chloro-N-[1-(2,4-difluorophenyl)ethyl]-1,3-benzodioxol-5-amine
CID 43685834

Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine?
The IUPAC name of 6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine (CID 43685886) is 6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine.
What is the SMILES notation for 6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine?
The canonical SMILES for 6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine is CCC(CC)Nc1cc2c(cc1Cl)OCO2.
What is the InChIKey of 6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine?
The InChIKey is WGUKODIQVSYISH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-3-8(4-2)14-10-6-12-11(5-9(10)13)15-7-16-12/h5-6,8,14H,3-4,7H2,1-2H3.
What are the key properties of 6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine?
6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine has a molecular weight of 241.72 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-pentan-3-yl-1,3-benzodioxol-5-amine is sourced from PubChem (CID 43685886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).