N-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine

C20H20N4O — CID 166185013

IUPACN-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine
SMILESCC(NCC1=Cc2ccccc2OC1)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C20H20N4O/c1-15(17-6-8-19(9-7-17)24-11-10-22-23-24)21-13-16-12-18-4-2-3-5-20(18)25-14-16/h2-12,15,21H,13-14H2,1H3
InChIKeyBVBGNSILVMJKCG-UHFFFAOYSA-N
MW332.41 g/mol
LogP3.39
Rot. Bonds5

About N-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine

N-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine (PubChem CID 166185013) has the molecular formula C20H20N4O and a molecular weight of 332.41 g/mol. Its IUPAC name is N-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine
PubChem CID166185013
Molecular FormulaC20H20N4O
Molecular Weight332.41 g/mol
Exact Mass332.16
IUPAC NameN-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine
SMILESCC(NCC1=Cc2ccccc2OC1)c1ccc(-n2ccnn2)cc1
InChIInChI=1S/C20H20N4O/c1-15(17-6-8-19(9-7-17)24-11-10-22-23-24)21-13-16-12-18-4-2-3-5-20(18)25-14-16/h2-12,15,21H,13-14H2,1H3
InChIKeyBVBGNSILVMJKCG-UHFFFAOYSA-N
XLogP3.39
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.41
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine?
The IUPAC name of N-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine (CID 166185013) is N-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine.
What is the SMILES notation for N-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine?
The canonical SMILES for N-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine is CC(NCC1=Cc2ccccc2OC1)c1ccc(-n2ccnn2)cc1.
What is the InChIKey of N-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine?
The InChIKey is BVBGNSILVMJKCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O/c1-15(17-6-8-19(9-7-17)24-11-10-22-23-24)21-13-16-12-18-4-2-3-5-20(18)25-14-16/h2-12,15,21H,13-14H2,1H3.
What are the key properties of N-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine?
N-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine has a molecular weight of 332.41 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2H-chromen-3-ylmethyl)-1-[4-(triazol-1-yl)phenyl]ethanamine is sourced from PubChem (CID 166185013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).