1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine

C16H14ClNO2 — CID 744964

IUPAC1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine
SMILESClc1ccc(/C=N/C[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C16H14ClNO2/c17-13-7-5-12(6-8-13)9-18-10-14-11-19-15-3-1-2-4-16(15)20-14/h1-9,14H,10-11H2/b18-9+/t14-/m1/s1
InChIKeyNBSGSSLVUGITLE-UHPUNMKFSA-N
MW287.75 g/mol
LogP3.60
Rot. Bonds3

About 1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine

1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine (PubChem CID 744964) has the molecular formula C16H14ClNO2 and a molecular weight of 287.75 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine.

Molecular Properties

Compound Name1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine
PubChem CID744964
Molecular FormulaC16H14ClNO2
Molecular Weight287.75 g/mol
Exact Mass287.07
IUPAC Name1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine
SMILESClc1ccc(/C=N/C[C@@H]2COc3ccccc3O2)cc1
InChIInChI=1S/C16H14ClNO2/c17-13-7-5-12(6-8-13)9-18-10-14-11-19-15-3-1-2-4-16(15)20-14/h1-9,14H,10-11H2/b18-9+/t14-/m1/s1
InChIKeyNBSGSSLVUGITLE-UHPUNMKFSA-N
XLogP3.60
TPSA30.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.75
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

4-chloro-2-(2,3-dihydro-1,4-benzodioxin-3-ylmethyliminomethyl)phenol
CID 4059922
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-1-(2,4,5-trimethoxyphenyl)methanimine
CID 3740793
(E)-2-(4-chlorophenyl)-N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]ethenesulfonamide
CID 32940542
(3R)-3-(chloromethyl)-2,3-dihydro-1,4-benzodioxine
CID 736477
(3R)-3-(2-chloroethyl)-2,3-dihydro-1,4-benzodioxine
CID 92980685
2,3-dihydro-1,4-benzodioxin-3-ylmethanamine
CID 15053
3-(4-chlorophenyl)-2,3-dihydro-1,4-benzodioxine
CID 102390074
1-(4-chlorophenyl)-1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)urea
CID 67607201
ethane;3-ethyl-2,3-dihydro-1,4-benzodioxine
CID 54339181
[2-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methylamino]-2-oxoethyl] (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7434280
3-(2-azidoethyl)-2,3-dihydro-1,4-benzodioxine
CID 150386089
[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methanesulfonyl chloride
CID 98488242

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine?
The IUPAC name of 1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine (CID 744964) is 1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine.
What is the SMILES notation for 1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine?
The canonical SMILES for 1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine is Clc1ccc(/C=N/C[C@@H]2COc3ccccc3O2)cc1.
What is the InChIKey of 1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine?
The InChIKey is NBSGSSLVUGITLE-UHPUNMKFSA-N. The full InChI is InChI=1S/C16H14ClNO2/c17-13-7-5-12(6-8-13)9-18-10-14-11-19-15-3-1-2-4-16(15)20-14/h1-9,14H,10-11H2/b18-9+/t14-/m1/s1.
What are the key properties of 1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine?
1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine has a molecular weight of 287.75 g/mol, XLogP of 3.60, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]methanimine is sourced from PubChem (CID 744964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).