N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

C14H17ClN4O — CID 66392610

IUPACN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCC1Cc2cc(Cl)ccc2O1)c1nncn1C
InChIInChI=1S/C14H17ClN4O/c1-9(14-18-17-8-19(14)2)16-7-12-6-10-5-11(15)3-4-13(10)20-12/h3-5,8-9,12,16H,6-7H2,1-2H3
InChIKeyFRJMUQNGDWJGPT-UHFFFAOYSA-N
MW292.77 g/mol
LogP2.12
Rot. Bonds4

About N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine

N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (PubChem CID 66392610) has the molecular formula C14H17ClN4O and a molecular weight of 292.77 g/mol. Its IUPAC name is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
PubChem CID66392610
Molecular FormulaC14H17ClN4O
Molecular Weight292.77 g/mol
Exact Mass292.11
IUPAC NameN-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
SMILESCC(NCC1Cc2cc(Cl)ccc2O1)c1nncn1C
InChIInChI=1S/C14H17ClN4O/c1-9(14-18-17-8-19(14)2)16-7-12-6-10-5-11(15)3-4-13(10)20-12/h3-5,8-9,12,16H,6-7H2,1-2H3
InChIKeyFRJMUQNGDWJGPT-UHFFFAOYSA-N
XLogP2.12
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.77
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(5-fluoro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 66363330
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-phenylethanamine
CID 66392619
(1S)-N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(3-chlorophenyl)ethanamine
CID 81370641
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(2,5-dimethylfuran-3-yl)ethanamine
CID 66392607
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclohexylethanamine
CID 66391635
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-cyclopropylbutan-2-amine
CID 66393770
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-3-methylbutanoic acid
CID 66361012
N-(3,4-dihydro-2H-pyran-2-ylmethyl)-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 62066917
2-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methylamino]-4-methylpentanoic acid
CID 66359860
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-4-(furan-2-yl)butan-2-amine
CID 66392797
1-(5-methyl-2,3-dihydro-1-benzofuran-2-yl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]methanamine
CID 66362697
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 113466476

Frequently Asked Questions

What is the IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The IUPAC name of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine (CID 66392610) is N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine.
What is the SMILES notation for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The canonical SMILES for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is CC(NCC1Cc2cc(Cl)ccc2O1)c1nncn1C.
What is the InChIKey of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
The InChIKey is FRJMUQNGDWJGPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O/c1-9(14-18-17-8-19(14)2)16-7-12-6-10-5-11(15)3-4-13(10)20-12/h3-5,8-9,12,16H,6-7H2,1-2H3.
What are the key properties of N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine?
N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine has a molecular weight of 292.77 g/mol, XLogP of 2.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-chloro-2,3-dihydro-1-benzofuran-2-yl)methyl]-1-(4-methyl-1,2,4-triazol-3-yl)ethanamine is sourced from PubChem (CID 66392610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).