N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide

C16H15ClN2O2 — CID 106688761

IUPACN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide
SMILESCN(Cc1ccccc1C#CCN)C(=O)c1ccoc1Cl
InChIInChI=1S/C16H15ClN2O2/c1-19(16(20)14-8-10-21-15(14)17)11-13-6-3-2-5-12(13)7-4-9-18/h2-3,5-6,8,10H,9,11,18H2,1H3
InChIKeyKSXAEGNLPQKCFJ-UHFFFAOYSA-N
MW302.76 g/mol
LogP2.52
Rot. Bonds3

About N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide

N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide (PubChem CID 106688761) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide.

Molecular Properties

Compound NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide
PubChem CID106688761
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC NameN-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide
SMILESCN(Cc1ccccc1C#CCN)C(=O)c1ccoc1Cl
InChIInChI=1S/C16H15ClN2O2/c1-19(16(20)14-8-10-21-15(14)17)11-13-6-3-2-5-12(13)7-4-9-18/h2-3,5-6,8,10H,9,11,18H2,1H3
InChIKeyKSXAEGNLPQKCFJ-UHFFFAOYSA-N
XLogP2.52
TPSA59.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide?
The IUPAC name of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide (CID 106688761) is N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide.
What is the SMILES notation for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide?
The canonical SMILES for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide is CN(Cc1ccccc1C#CCN)C(=O)c1ccoc1Cl.
What is the InChIKey of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide?
The InChIKey is KSXAEGNLPQKCFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-19(16(20)14-8-10-21-15(14)17)11-13-6-3-2-5-12(13)7-4-9-18/h2-3,5-6,8,10H,9,11,18H2,1H3.
What are the key properties of N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide?
N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide has a molecular weight of 302.76 g/mol, XLogP of 2.52, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-aminoprop-1-ynyl)phenyl]methyl]-2-chloro-N-methylfuran-3-carboxamide is sourced from PubChem (CID 106688761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).