4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile

C17H15N3O — CID 83137717

IUPAC4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1cc(OCc2ccnc(C#N)c2)ccc1C#CCN
InChIInChI=1S/C17H15N3O/c1-13-9-17(5-4-15(13)3-2-7-18)21-12-14-6-8-20-16(10-14)11-19/h4-6,8-10H,7,12,18H2,1H3
InChIKeyOGJHMKFNQIEHNY-UHFFFAOYSA-N
MW277.33 g/mol
LogP2.15
Rot. Bonds3

About 4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile

4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile (PubChem CID 83137717) has the molecular formula C17H15N3O and a molecular weight of 277.33 g/mol. Its IUPAC name is 4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile.

Molecular Properties

Compound Name4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile
PubChem CID83137717
Molecular FormulaC17H15N3O
Molecular Weight277.33 g/mol
Exact Mass277.12
IUPAC Name4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile
SMILESCc1cc(OCc2ccnc(C#N)c2)ccc1C#CCN
InChIInChI=1S/C17H15N3O/c1-13-9-17(5-4-15(13)3-2-7-18)21-12-14-6-8-20-16(10-14)11-19/h4-6,8-10H,7,12,18H2,1H3
InChIKeyOGJHMKFNQIEHNY-UHFFFAOYSA-N
XLogP2.15
TPSA71.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.33
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(4-chloro-3-methylphenoxy)methyl]pyridine-2-carbonitrile
CID 63884435
3-[4-[(4-chlorophenyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83134488
4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzoic acid
CID 107671245
4-[(2-cyano-4-pyridinyl)methoxy]-2-methylbenzenesulfonyl chloride
CID 82911501
4-[[3-(aminomethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63887840
4-[(4-hydroxyphenoxy)methyl]pyridine-2-carbonitrile
CID 63882551
4-[(3-aminophenoxy)methyl]pyridine-2-carbonitrile
CID 63888827
3-[2-methyl-4-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]prop-2-yn-1-amine
CID 83135199
4-[[4-[(1S)-1-aminoethyl]phenoxy]methyl]pyridine-2-carbonitrile
CID 63888851
4-[(4-bromophenoxy)methyl]pyridine-2-carbonitrile
CID 63880574
4-[[3-(1-aminoethyl)phenoxy]methyl]pyridine-2-carbonitrile
CID 63887242
3-[4-[(6-methoxy-2-pyridinyl)methoxy]-2-methylphenyl]prop-2-yn-1-amine
CID 83137702

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile?
The IUPAC name of 4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile (CID 83137717) is 4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile.
What is the SMILES notation for 4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile?
The canonical SMILES for 4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile is Cc1cc(OCc2ccnc(C#N)c2)ccc1C#CCN.
What is the InChIKey of 4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile?
The InChIKey is OGJHMKFNQIEHNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O/c1-13-9-17(5-4-15(13)3-2-7-18)21-12-14-6-8-20-16(10-14)11-19/h4-6,8-10H,7,12,18H2,1H3.
What are the key properties of 4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile?
4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile has a molecular weight of 277.33 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-aminoprop-1-ynyl)-3-methylphenoxy]methyl]pyridine-2-carbonitrile is sourced from PubChem (CID 83137717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).