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

C12H14ClNO2 — CID 117351883

IUPAC(E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine
SMILESCc1cc2c(c(Cl)c1/C=C/CN)OCCO2
InChIInChI=1S/C12H14ClNO2/c1-8-7-10-12(16-6-5-15-10)11(13)9(8)3-2-4-14/h2-3,7H,4-6,14H2,1H3/b3-2+
InChIKeyVLDMPRMBZWQAMF-NSCUHMNNSA-N
MW239.70 g/mol
LogP2.39
Rot. Bonds2

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

(E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine (PubChem CID 117351883) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is (E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine.

Molecular Properties

Compound Name(E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine
PubChem CID117351883
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Name(E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine
SMILESCc1cc2c(c(Cl)c1/C=C/CN)OCCO2
InChIInChI=1S/C12H14ClNO2/c1-8-7-10-12(16-6-5-15-10)11(13)9(8)3-2-4-14/h2-3,7H,4-6,14H2,1H3/b3-2+
InChIKeyVLDMPRMBZWQAMF-NSCUHMNNSA-N
XLogP2.39
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-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-(6-chloro-7-methoxy-2,3-dihydro-1,4-benzodioxin-5-yl)prop-2-en-1-amine
CID 117392263
(E)-3-(5-methyl-2,3-dihydro-1-benzofuran-4-yl)prop-2-en-1-amine
CID 117281496
1-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)-N-methoxymethanamine
CID 117361151
(E)-3-(4-tert-butyl-2,6-dimethylphenyl)prop-2-en-1-amine
CID 82285295
O-[(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)methyl]hydroxylamine
CID 117331328
7-(aminomethyl)-5-chloro-2,3-dihydro-1,4-benzodioxin-6-ol
CID 84681333
1-[(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)methyl]piperazine
CID 117454647
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)-2-methylpropan-2-amine
CID 117392742
7-bromo-5-chloro-6-ethyl-2,3-dihydro-1,4-benzodioxine
CID 84714678
2-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)propanoic acid
CID 117394998
1-(5-chloro-6-methyl-2,3-dihydro-1,4-benzodioxin-7-yl)cyclopropan-1-amine
CID 84799992
2-(5-bromo-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)ethanamine
CID 117432711

Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine?
The IUPAC name of (E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine (CID 117351883) is (E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine.
What is the SMILES notation for (E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine?
The canonical SMILES for (E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine is Cc1cc2c(c(Cl)c1/C=C/CN)OCCO2.
What is the InChIKey of (E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine?
The InChIKey is VLDMPRMBZWQAMF-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-8-7-10-12(16-6-5-15-10)11(13)9(8)3-2-4-14/h2-3,7H,4-6,14H2,1H3/b3-2+.
What are the key properties of (E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine?
(E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine has a molecular weight of 239.70 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-chloro-7-methyl-2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-en-1-amine is sourced from PubChem (CID 117351883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).