2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile

C22H23N3O2 — CID 70113156

IUPAC2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile
SMILESCCCOCc1ccc(Nc2ccc3ccccc3n2)c(C)c1OCC#N
InChIInChI=1S/C22H23N3O2/c1-3-13-26-15-18-8-10-19(16(2)22(18)27-14-12-23)24-21-11-9-17-6-4-5-7-20(17)25-21/h4-11H,3,13-15H2,1-2H3,(H,24,25)
InChIKeySTXRKCCZPVPDEB-UHFFFAOYSA-N
MW361.45 g/mol
LogP5.12
Rot. Bonds8

About 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile

2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile (PubChem CID 70113156) has the molecular formula C22H23N3O2 and a molecular weight of 361.45 g/mol. Its IUPAC name is 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile.

Molecular Properties

Compound Name2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile
PubChem CID70113156
Molecular FormulaC22H23N3O2
Molecular Weight361.45 g/mol
Exact Mass361.18
IUPAC Name2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile
SMILESCCCOCc1ccc(Nc2ccc3ccccc3n2)c(C)c1OCC#N
InChIInChI=1S/C22H23N3O2/c1-3-13-26-15-18-8-10-19(16(2)22(18)27-14-12-23)24-21-11-9-17-6-4-5-7-20(17)25-21/h4-11H,3,13-15H2,1-2H3,(H,24,25)
InChIKeySTXRKCCZPVPDEB-UHFFFAOYSA-N
XLogP5.12
TPSA67.17 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.45
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylmethoxy)phenoxy]acetic acid
CID 70133366
N-[2-ethyl-4-(trifluoromethoxy)phenyl]quinolin-2-amine
CID 146295747
N-methyl-3-(2-propoxyethoxymethyl)quinolin-2-amine
CID 63684590
N-(2,3,4-trifluorophenyl)quinolin-2-amine
CID 2320272
N-(5-chloro-2-methylphenyl)quinolin-2-amine
CID 82536306
ethyl 2-cyano-3-(quinolin-2-ylamino)prop-2-enoate
CID 70633577
N-(2-methyl-4-pyridinyl)quinolin-2-amine
CID 177055797
N-[2-(1-aminoethyl)phenyl]quinolin-2-amine
CID 63759098
2-(dodecoxymethyl)quinoline
CID 14754989
ethane;1-methyl-2-(propoxymethyl)benzene
CID 144908346
N-[[2-(propoxymethyl)phenyl]methyl]-1H-benzimidazol-2-amine
CID 133409737
N-(4-propan-2-yloxyphenyl)quinolin-2-amine
CID 82535846

Frequently Asked Questions

What is the IUPAC name of 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile?
The IUPAC name of 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile (CID 70113156) is 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile.
What is the SMILES notation for 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile?
The canonical SMILES for 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile is CCCOCc1ccc(Nc2ccc3ccccc3n2)c(C)c1OCC#N.
What is the InChIKey of 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile?
The InChIKey is STXRKCCZPVPDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O2/c1-3-13-26-15-18-8-10-19(16(2)22(18)27-14-12-23)24-21-11-9-17-6-4-5-7-20(17)25-21/h4-11H,3,13-15H2,1-2H3,(H,24,25).
What are the key properties of 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile?
2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile has a molecular weight of 361.45 g/mol, XLogP of 5.12, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methyl-6-(propoxymethyl)-3-(quinolin-2-ylamino)phenoxy]acetonitrile is sourced from PubChem (CID 70113156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).