4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile

C16H13ClN2O2 — CID 102664489

IUPAC4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(CNCc2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C16H13ClN2O2/c17-14-5-11(7-18)1-3-13(14)9-19-8-12-2-4-15-16(6-12)21-10-20-15/h1-6,19H,8-10H2
InChIKeyMSUBQCKUTKXBLE-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.23
Rot. Bonds4

About 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile

4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile (PubChem CID 102664489) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile.

Molecular Properties

Compound Name4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile
PubChem CID102664489
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Name4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile
SMILESN#Cc1ccc(CNCc2ccc3c(c2)OCO3)c(Cl)c1
InChIInChI=1S/C16H13ClN2O2/c17-14-5-11(7-18)1-3-13(14)9-19-8-12-2-4-15-16(6-12)21-10-20-15/h1-6,19H,8-10H2
InChIKeyMSUBQCKUTKXBLE-UHFFFAOYSA-N
XLogP3.23
TPSA54.28 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-methylbenzonitrile
CID 114480280
4-[(2,3-dihydro-1,4-benzodioxin-6-ylmethylamino)methyl]benzonitrile
CID 28643577
1-(1,3-benzodioxol-5-yl)-N-[(2,6-dichlorophenyl)methyl]methanamine
CID 4718012
zinc;N'-(1,3-benzodioxol-5-ylmethyl)-N-[2-(1,3-benzodioxol-5-ylmethylamino)ethyl]ethane-1,2-diamine;dichloride;hydrate
CID 139073879
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]furan-2-carbonitrile
CID 115651294
3-[(3,4-dihydro-2H-1,5-benzodioxepin-7-ylmethylamino)methyl]benzonitrile
CID 119110773
5-[(1,3-benzodioxol-5-ylmethylamino)methyl]thiophene-2-carbonitrile
CID 115675347
1-(1,3-benzodioxol-5-yl)-N-[(5-chlorofuran-2-yl)methyl]methanamine
CID 60662705
1-(1,3-benzodioxol-5-yl)-N-[(2,4-difluorophenyl)methyl]methanamine
CID 9115190
N-(1,3-benzodioxol-5-ylmethyl)-2-fluoroethanamine
CID 80695679
3-[[2-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]methyl]benzonitrile
CID 43824545
N-(1,3-benzodioxol-5-ylmethyl)-2-(4-cyanoanilino)acetamide
CID 26437492

Frequently Asked Questions

What is the IUPAC name of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile?
The IUPAC name of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile (CID 102664489) is 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile.
What is the SMILES notation for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile?
The canonical SMILES for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile is N#Cc1ccc(CNCc2ccc3c(c2)OCO3)c(Cl)c1.
What is the InChIKey of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile?
The InChIKey is MSUBQCKUTKXBLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c17-14-5-11(7-18)1-3-13(14)9-19-8-12-2-4-15-16(6-12)21-10-20-15/h1-6,19H,8-10H2.
What are the key properties of 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile?
4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile has a molecular weight of 300.75 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1,3-benzodioxol-5-ylmethylamino)methyl]-3-chlorobenzonitrile is sourced from PubChem (CID 102664489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).