2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile

C20H19ClN2O3 — CID 154860358

IUPAC2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C20H19ClN2O3/c21-16-3-1-14(11-22)17(10-16)23-12-20(5-7-24-8-6-20)15-2-4-18-19(9-15)26-13-25-18/h1-4,9-10,23H,5-8,12-13H2
InChIKeyODJWVJOMWCUKRC-UHFFFAOYSA-N
MW370.84 g/mol
LogP4.10
Rot. Bonds4

About 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile

2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile (PubChem CID 154860358) has the molecular formula C20H19ClN2O3 and a molecular weight of 370.84 g/mol. Its IUPAC name is 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile.

Molecular Properties

Compound Name2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile
PubChem CID154860358
Molecular FormulaC20H19ClN2O3
Molecular Weight370.84 g/mol
Exact Mass370.11
IUPAC Name2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile
SMILESN#Cc1ccc(Cl)cc1NCC1(c2ccc3c(c2)OCO3)CCOCC1
InChIInChI=1S/C20H19ClN2O3/c21-16-3-1-14(11-22)17(10-16)23-12-20(5-7-24-8-6-20)15-2-4-18-19(9-15)26-13-25-18/h1-4,9-10,23H,5-8,12-13H2
InChIKeyODJWVJOMWCUKRC-UHFFFAOYSA-N
XLogP4.10
TPSA63.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.84
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-3-chloro-1H-pyridazin-6-one
CID 154866351
4-[(5-chloro-2-cyanoanilino)methyl]oxane-4-carboxamide
CID 122138597
4-chloro-2-[(1-hydroxycyclobutyl)methylamino]benzonitrile
CID 115669087
4-acetyl-2-[[4-(4-bromophenyl)oxan-4-yl]methylamino]benzonitrile
CID 133457322
2-(1,3-benzodioxol-4-ylmethylamino)-4-chlorobenzonitrile
CID 43681464
3-amino-N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]propanamide
CID 119303789
4-chloro-2-[(1-methylsulfanylcyclopropyl)methylamino]benzonitrile
CID 107268962
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-6-chloropyridine-3-carboxamide
CID 60586843
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methyl]-5-(trifluoromethyl)pyridin-2-amine
CID 47983986
4-(5-chloro-2-cyanoanilino)oxane-4-carboxylic acid
CID 115292193
4-chloro-2-(2,3-dihydro-1-benzofuran-5-ylmethylamino)benzonitrile
CID 43804307
N-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylsulfamoyl]ethanamine
CID 122141076

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile?
The IUPAC name of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile (CID 154860358) is 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile.
What is the SMILES notation for 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile?
The canonical SMILES for 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile is N#Cc1ccc(Cl)cc1NCC1(c2ccc3c(c2)OCO3)CCOCC1.
What is the InChIKey of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile?
The InChIKey is ODJWVJOMWCUKRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2O3/c21-16-3-1-14(11-22)17(10-16)23-12-20(5-7-24-8-6-20)15-2-4-18-19(9-15)26-13-25-18/h1-4,9-10,23H,5-8,12-13H2.
What are the key properties of 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile?
2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile has a molecular weight of 370.84 g/mol, XLogP of 4.10, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(1,3-benzodioxol-5-yl)oxan-4-yl]methylamino]-4-chlorobenzonitrile is sourced from PubChem (CID 154860358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).