(E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine

C12H14ClNO3 — CID 117392263

IUPAC(E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
SMILESCOc1cc2c(c(/C=C/CN)c1Cl)OCCO2
InChIInChI=1S/C12H14ClNO3/c1-15-9-7-10-12(17-6-5-16-10)8(11(9)13)3-2-4-14/h2-3,7H,4-6,14H2,1H3/b3-2+
InChIKeyICQDGYNBHRCQAW-NSCUHMNNSA-N
MW255.70 g/mol
LogP2.09
Rot. Bonds3

About (E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine

(E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine (PubChem CID 117392263) has the molecular formula C12H14ClNO3 and a molecular weight of 255.70 g/mol. Its IUPAC name is (E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
PubChem CID117392263
Molecular FormulaC12H14ClNO3
Molecular Weight255.70 g/mol
Exact Mass255.07
IUPAC Name(E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
SMILESCOc1cc2c(c(/C=C/CN)c1Cl)OCCO2
InChIInChI=1S/C12H14ClNO3/c1-15-9-7-10-12(17-6-5-16-10)8(11(9)13)3-2-4-14/h2-3,7H,4-6,14H2,1H3/b3-2+
InChIKeyICQDGYNBHRCQAW-NSCUHMNNSA-N
XLogP2.09
TPSA53.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.70
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-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

(E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine
CID 117351883
1-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)cyclopropan-1-amine
CID 117392155
3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)propanoic acid
CID 117434365
7-[(E)-but-1-enyl]-5-methoxy-2,3-dihydro-1,4-benzodioxine
CID 142599018
4-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)but-3-en-1-amine
CID 76997020
2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-N-methylethanamine
CID 117397885
methyl 2-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)-2-hydroxyacetate
CID 117466340
(E)-3-(2,6-difluoro-3,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117330030
(E)-3-(2-chloro-4,5-dimethoxyphenyl)prop-2-en-1-amine
CID 117327748
(E)-3-[7-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]prop-2-en-1-amine
CID 117342264
2-amino-1-(5-chloro-6-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)ethanone
CID 117397512
(E)-3-(4-methoxy-2,6-dimethylphenyl)prop-2-en-1-amine
CID 117282507

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine (CID 117392263) is (E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine is COc1cc2c(c(/C=C/CN)c1Cl)OCCO2.
What is the InChIKey of (E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine?
The InChIKey is ICQDGYNBHRCQAW-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14ClNO3/c1-15-9-7-10-12(17-6-5-16-10)8(11(9)13)3-2-4-14/h2-3,7H,4-6,14H2,1H3/b3-2+.
What are the key properties of (E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine?
(E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine has a molecular weight of 255.70 g/mol, XLogP of 2.09, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine is sourced from PubChem (CID 117392263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).