3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine

C16H15ClN2O — CID 106868940

IUPAC3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine
SMILESCc1ccc(COc2cncc(C#CCN)c2)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-12-4-5-14(16(17)7-12)11-20-15-8-13(3-2-6-18)9-19-10-15/h4-5,7-10H,6,11,18H2,1H3
InChIKeySERINMOVGUSKQA-UHFFFAOYSA-N
MW286.76 g/mol
LogP2.93
Rot. Bonds3

About 3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine

3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine (PubChem CID 106868940) has the molecular formula C16H15ClN2O and a molecular weight of 286.76 g/mol. Its IUPAC name is 3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine.

Molecular Properties

Compound Name3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine
PubChem CID106868940
Molecular FormulaC16H15ClN2O
Molecular Weight286.76 g/mol
Exact Mass286.09
IUPAC Name3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine
SMILESCc1ccc(COc2cncc(C#CCN)c2)c(Cl)c1
InChIInChI=1S/C16H15ClN2O/c1-12-4-5-14(16(17)7-12)11-20-15-8-13(3-2-6-18)9-19-10-15/h4-5,7-10H,6,11,18H2,1H3
InChIKeySERINMOVGUSKQA-UHFFFAOYSA-N
XLogP2.93
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-[3-[(2-chloro-4-methylphenyl)methoxy]phenyl]prop-2-yn-1-ol
CID 106868904
4-[[4-(3-aminoprop-1-ynyl)phenoxy]methyl]-3-chlorobenzonitrile
CID 102669461
3-[5-[(3,4-difluorophenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine
CID 82922857
3-[[5-(3-aminoprop-1-ynyl)-3-pyridinyl]oxymethyl]-2-fluorobenzonitrile
CID 107119193
3-[3-[(2-chloro-4-fluorophenyl)methoxy]phenyl]prop-2-yn-1-amine
CID 60801179
3-[5-(3-ethoxypropoxy)-3-pyridinyl]prop-2-yn-1-amine
CID 65180339
3-[5-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-3-pyridinyl]prop-2-yn-1-amine
CID 112591149
1-[(2-chloro-4-methylphenyl)methoxy]-4-(3-chloroprop-1-ynyl)-2-methylbenzene
CID 106868926
4-[(2-chloro-4-methylphenyl)methoxy]-3,5-dimethylaniline
CID 106861452
1-[4-[(2-chloro-4-methylphenyl)methoxy]phenyl]ethanol
CID 106864305
2-[[5-(3-chloroprop-1-ynyl)-3-pyridinyl]oxymethyl]-3-methylpyridine
CID 112651119
2-[(2-chloro-4-methylphenyl)methoxy]-5-methylaniline
CID 106861432

Frequently Asked Questions

What is the IUPAC name of 3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine?
The IUPAC name of 3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine (CID 106868940) is 3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine.
What is the SMILES notation for 3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine?
The canonical SMILES for 3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine is Cc1ccc(COc2cncc(C#CCN)c2)c(Cl)c1.
What is the InChIKey of 3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine?
The InChIKey is SERINMOVGUSKQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O/c1-12-4-5-14(16(17)7-12)11-20-15-8-13(3-2-6-18)9-19-10-15/h4-5,7-10H,6,11,18H2,1H3.
What are the key properties of 3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine?
3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine has a molecular weight of 286.76 g/mol, XLogP of 2.93, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[(2-chloro-4-methylphenyl)methoxy]-3-pyridinyl]prop-2-yn-1-amine is sourced from PubChem (CID 106868940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).