N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine

C12H14ClNO2 — CID 81429784

IUPACN-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESClC/C=C/CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14ClNO2/c13-5-1-2-6-14-10-3-4-11-12(9-10)16-8-7-15-11/h1-4,9,14H,5-8H2/b2-1+
InChIKeyXYYQBFJGCMMLMR-OWOJBTEDSA-N
MW239.70 g/mol
LogP2.66
Rot. Bonds4

About N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine

N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine (PubChem CID 81429784) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine
PubChem CID81429784
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine
SMILESClC/C=C/CNc1ccc2c(c1)OCCO2
InChIInChI=1S/C12H14ClNO2/c13-5-1-2-6-14-10-3-4-11-12(9-10)16-8-7-15-11/h1-4,9,14H,5-8H2/b2-1+
InChIKeyXYYQBFJGCMMLMR-OWOJBTEDSA-N
XLogP2.66
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-butyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 15482224
3-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]pentan-3-ol
CID 114492624
N-[(5-bromo-3-pyridinyl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104796664
(2R)-1-(2,3-dihydro-1,4-benzodioxin-6-ylamino)propan-2-ol
CID 39242231
4-[(2,3-dihydro-1,4-benzodioxin-6-ylamino)methyl]-2,6-dimethylphenol
CID 28932299
N'-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-N-methylmethanediamine
CID 115226495
N-hexyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 28876640
N-decyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 63487624
N-(4,4-dimethylpentyl)-2,3-dihydro-1,4-benzodioxin-6-amine
CID 114209373
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-(prop-2-enylamino)pyridine-2-carboxamide
CID 109202435
N-[(5-bromothiophen-3-yl)methyl]-2,3-dihydro-1,4-benzodioxin-6-amine
CID 43646965
N-pent-3-ynyl-2,3-dihydro-1,4-benzodioxin-6-amine
CID 104744129

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine (CID 81429784) is N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine is ClC/C=C/CNc1ccc2c(c1)OCCO2.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
The InChIKey is XYYQBFJGCMMLMR-OWOJBTEDSA-N. The full InChI is InChI=1S/C12H14ClNO2/c13-5-1-2-6-14-10-3-4-11-12(9-10)16-8-7-15-11/h1-4,9,14H,5-8H2/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine?
N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine has a molecular weight of 239.70 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2,3-dihydro-1,4-benzodioxin-6-amine is sourced from PubChem (CID 81429784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).