3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine

C12H16ClNO2 — CID 117356386

IUPAC3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
SMILESCC(CCN)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C12H16ClNO2/c1-8(2-3-14)9-6-11-12(7-10(9)13)16-5-4-15-11/h6-8H,2-5,14H2,1H3
InChIKeyJMNUFFOPOAQDCX-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.56
Rot. Bonds3

About 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine

3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine (PubChem CID 117356386) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine.

Molecular Properties

Compound Name3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
PubChem CID117356386
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine
SMILESCC(CCN)c1cc2c(cc1Cl)OCCO2
InChIInChI=1S/C12H16ClNO2/c1-8(2-3-14)9-6-11-12(7-10(9)13)16-5-4-15-11/h6-8H,2-5,14H2,1H3
InChIKeyJMNUFFOPOAQDCX-UHFFFAOYSA-N
XLogP2.56
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.72
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-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

(1R)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanamine
CID 82758605
3-[6-(trifluoromethyl)-2,3-dihydro-1,4-benzodioxin-7-yl]butan-1-amine
CID 117439913
1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-1-ol
CID 61082590
(1S)-1-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)ethanol
CID 82759401
7-(1-bromoethyl)-6-chloro-2,3-dihydro-1,4-benzodioxine
CID 61096362
6-chloro-7-[(Z)-hex-4-en-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922291
(1R)-1-(6-chloro-1,3-benzodioxol-5-yl)-4-methylpentan-1-amine;hydrochloride
CID 171215167
6-chloro-7-[(Z)-hept-4-en-2-yl]-2,3-dihydro-1,4-benzodioxine
CID 83922297
5-amino-2-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)heptan-4-ol
CID 83922311
(3R)-3-(2,4-dichlorophenyl)butan-1-amine
CID 95914063
3-[7-(difluoromethyl)-2,3-dihydro-1,4-benzodioxin-5-yl]butan-1-amine
CID 117396093
3-(7-chloro-6-methyl-1,3-benzodioxol-5-yl)butan-1-amine
CID 117356387

Frequently Asked Questions

What is the IUPAC name of 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine?
The IUPAC name of 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine (CID 117356386) is 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine.
What is the SMILES notation for 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine?
The canonical SMILES for 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine is CC(CCN)c1cc2c(cc1Cl)OCCO2.
What is the InChIKey of 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine?
The InChIKey is JMNUFFOPOAQDCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8(2-3-14)9-6-11-12(7-10(9)13)16-5-4-15-11/h6-8H,2-5,14H2,1H3.
What are the key properties of 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine?
3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine has a molecular weight of 241.72 g/mol, XLogP of 2.56, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)butan-1-amine is sourced from PubChem (CID 117356386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).