3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine

C12H16ClNO2 — CID 117356330

IUPAC3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
SMILESCc1c(CCCN)c(Cl)cc2c1OCCO2
InChIInChI=1S/C12H16ClNO2/c1-8-9(3-2-4-14)10(13)7-11-12(8)16-6-5-15-11/h7H,2-6,14H2,1H3
InChIKeyRRKKCFBKVUZXPY-UHFFFAOYSA-N
MW241.72 g/mol
LogP2.31
Rot. Bonds3

About 3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine

3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine (PubChem CID 117356330) has the molecular formula C12H16ClNO2 and a molecular weight of 241.72 g/mol. Its IUPAC name is 3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine.

Molecular Properties

Compound Name3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
PubChem CID117356330
Molecular FormulaC12H16ClNO2
Molecular Weight241.72 g/mol
Exact Mass241.09
IUPAC Name3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine
SMILESCc1c(CCCN)c(Cl)cc2c1OCCO2
InChIInChI=1S/C12H16ClNO2/c1-8-9(3-2-4-14)10(13)7-11-12(8)16-6-5-15-11/h7H,2-6,14H2,1H3
InChIKeyRRKKCFBKVUZXPY-UHFFFAOYSA-N
XLogP2.31
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 ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-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

O-[2-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]hydroxylamine
CID 117361182
(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanamine
CID 84691494
1-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropan-2-amine
CID 117392732
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethanol
CID 117358661
2-(7-chloro-5-ethyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 84702910
3-(8-chloro-7-fluoro-3,4-dihydro-2H-1,5-benzodioxepin-6-yl)propan-1-amine
CID 117403455
3-(6,7-difluoro-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117329952
5-(4-aminobutyl)-6-chloro-2,3-dihydro-1,4-benzodioxin-7-ol
CID 117397732
3-(7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117319788
3-(7-fluoro-6-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propan-1-amine
CID 117354974
1-[(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]piperazine
CID 117478248
2-(8-chloro-6-methyl-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)propan-1-amine
CID 117392870

Frequently Asked Questions

What is the IUPAC name of 3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The IUPAC name of 3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine (CID 117356330) is 3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine.
What is the SMILES notation for 3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The canonical SMILES for 3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine is Cc1c(CCCN)c(Cl)cc2c1OCCO2.
What is the InChIKey of 3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
The InChIKey is RRKKCFBKVUZXPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClNO2/c1-8-9(3-2-4-14)10(13)7-11-12(8)16-6-5-15-11/h7H,2-6,14H2,1H3.
What are the key properties of 3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine?
3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine has a molecular weight of 241.72 g/mol, XLogP of 2.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(7-chloro-5-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propan-1-amine is sourced from PubChem (CID 117356330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).