3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile

C13H13ClN2O — CID 107807172

IUPAC3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCC=CO2)c(Cl)c1
InChIInChI=1S/C13H13ClN2O/c14-12-7-10(8-15)4-5-13(12)16-9-11-3-1-2-6-17-11/h2,4-7,11,16H,1,3,9H2
InChIKeyBZUQMFGAXQFMKC-UHFFFAOYSA-N
MW248.71 g/mol
LogP3.32
Rot. Bonds3

About 3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile

3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile (PubChem CID 107807172) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is 3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile.

Molecular Properties

Compound Name3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile
PubChem CID107807172
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile
SMILESN#Cc1ccc(NCC2CCC=CO2)c(Cl)c1
InChIInChI=1S/C13H13ClN2O/c14-12-7-10(8-15)4-5-13(12)16-9-11-3-1-2-6-17-11/h2,4-7,11,16H,1,3,9H2
InChIKeyBZUQMFGAXQFMKC-UHFFFAOYSA-N
XLogP3.32
TPSA45.05 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[(2R)-3,4-dihydro-2H-pyran-2-yl]methylamino]-5-fluorobenzonitrile
CID 124571569
3,4-dichloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 62064185
4-[(4-tert-butylcyclohexyl)methylamino]-3-chlorobenzonitrile
CID 107807374
3-chloro-4-[3-(cyclopropylamino)propylamino]benzonitrile
CID 55181973
4-[1-(3,4-dihydro-2H-pyran-2-ylmethylamino)ethyl]benzonitrile
CID 55030449
4-(2-bicyclo[2.2.1]heptanylmethylamino)-3-chlorobenzonitrile
CID 63683009
4-bromo-3-chloro-N-(3,4-dihydro-2H-pyran-2-ylmethyl)aniline
CID 107619335
3-chloro-4-[(3-hydroxycyclohexyl)methylamino]benzonitrile
CID 114147400
5-bromo-N-(3,4-dihydro-2H-pyran-2-ylmethyl)-2-methylaniline
CID 62066171
5-[(2-chloro-4-cyanoanilino)methyl]thiophene-3-carbonitrile
CID 114003380
3-chloro-4-[(1,4-dimethylpiperazin-2-yl)methylamino]benzonitrile
CID 63899175
4-(1-benzofuran-2-ylmethylamino)-3-chlorobenzonitrile
CID 107807472

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile?
The IUPAC name of 3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile (CID 107807172) is 3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile.
What is the SMILES notation for 3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile?
The canonical SMILES for 3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile is N#Cc1ccc(NCC2CCC=CO2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile?
The InChIKey is BZUQMFGAXQFMKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN2O/c14-12-7-10(8-15)4-5-13(12)16-9-11-3-1-2-6-17-11/h2,4-7,11,16H,1,3,9H2.
What are the key properties of 3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile?
3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile has a molecular weight of 248.71 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(3,4-dihydro-2H-pyran-2-ylmethylamino)benzonitrile is sourced from PubChem (CID 107807172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).