4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile

C14H13N3O — CID 114478972

IUPAC4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccnc1N
InChIInChI=1S/C14H13N3O/c1-10-7-11(8-15)4-5-12(10)9-18-13-3-2-6-17-14(13)16/h2-7H,9H2,1H3,(H2,16,17)
InChIKeyFFLBKEHLPYXTFT-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.42
Rot. Bonds3

About 4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile

4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile (PubChem CID 114478972) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile.

Molecular Properties

Compound Name4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile
PubChem CID114478972
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile
SMILESCc1cc(C#N)ccc1COc1cccnc1N
InChIInChI=1S/C14H13N3O/c1-10-7-11(8-15)4-5-12(10)9-18-13-3-2-6-17-14(13)16/h2-7H,9H2,1H3,(H2,16,17)
InChIKeyFFLBKEHLPYXTFT-UHFFFAOYSA-N
XLogP2.42
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_OC_no_alk_C(3)', 'substructure': 'N/A'}

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Related Compounds

3-[(4-fluoro-2-methylphenyl)methoxy]pyridin-2-amine
CID 114345632
4-[[2-(1-aminoethyl)phenoxy]methyl]-3-methylbenzonitrile
CID 114479449
3-methyl-4-[[2-(methylaminomethyl)phenoxy]methyl]benzonitrile
CID 114479464
4-[(2,6-dimethoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481454
4-[(2-amino-4-chlorophenoxy)methyl]-3-methylbenzonitrile
CID 114478962
4-[(4-cyano-2-methoxyphenoxy)methyl]-3-methylbenzonitrile
CID 114481463
4-[(3-cyanophenoxy)methyl]-3-methylbenzonitrile
CID 114481500
4-[(4-chloro-2-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481490
4-[[2-(2-aminoethyl)-4-fluorophenoxy]methyl]-3-methylbenzonitrile
CID 107699998
4-[(2-chloro-4-methylphenoxy)methyl]-3-methylbenzonitrile
CID 114481611
4-[(1-amino-2,3-dihydro-1H-inden-4-yl)oxymethyl]-3-methylbenzonitrile
CID 114479486
4-[(3-chloro-2-formylphenoxy)methyl]-3-methylbenzonitrile
CID 114482390

Frequently Asked Questions

What is the IUPAC name of 4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile?
The IUPAC name of 4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile (CID 114478972) is 4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile.
What is the SMILES notation for 4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile?
The canonical SMILES for 4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile is Cc1cc(C#N)ccc1COc1cccnc1N.
What is the InChIKey of 4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile?
The InChIKey is FFLBKEHLPYXTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-10-7-11(8-15)4-5-12(10)9-18-13-3-2-6-17-14(13)16/h2-7H,9H2,1H3,(H2,16,17).
What are the key properties of 4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile?
4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile has a molecular weight of 239.28 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-amino-3-pyridinyl)oxymethyl]-3-methylbenzonitrile is sourced from PubChem (CID 114478972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).