N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine

C13H17ClN4O — CID 112609400

IUPACN-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Cl)c1OCc1ncnn1C
InChIInChI=1S/C13H17ClN4O/c1-3-15-7-10-5-4-6-11(14)13(10)19-8-12-16-9-17-18(12)2/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyTXEXZUSKBUNDBH-UHFFFAOYSA-N
MW280.76 g/mol
LogP2.16
Rot. Bonds6

About N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine

N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine (PubChem CID 112609400) has the molecular formula C13H17ClN4O and a molecular weight of 280.76 g/mol. Its IUPAC name is N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
PubChem CID112609400
Molecular FormulaC13H17ClN4O
Molecular Weight280.76 g/mol
Exact Mass280.11
IUPAC NameN-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
SMILESCCNCc1cccc(Cl)c1OCc1ncnn1C
InChIInChI=1S/C13H17ClN4O/c1-3-15-7-10-5-4-6-11(14)13(10)19-8-12-16-9-17-18(12)2/h4-6,9,15H,3,7-8H2,1-2H3
InChIKeyTXEXZUSKBUNDBH-UHFFFAOYSA-N
XLogP2.16
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.76
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine with MolForge

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Related Compounds

N-[[3-chloro-2-[(2-propyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 115952991
2-[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 112614987
N-[[3-chloro-2-[(4-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 112609327
N-[[3-chloro-2-[(2-methylphenyl)methoxy]phenyl]methyl]ethanamine
CID 115952978
N-[[3-chloro-2-(1,3-thiazol-2-ylmethoxy)phenyl]methyl]ethanamine
CID 112609256
N-[[3-chloro-2-[(2,3-difluorophenyl)methoxy]phenyl]methyl]ethanamine
CID 115953026
N-[[3-chloro-2-[(2-methoxyphenyl)methoxy]phenyl]methyl]ethanamine
CID 115952900
N-[[3-chloro-2-(thiophen-2-ylmethoxy)phenyl]methyl]ethanamine
CID 112609295
5-[[2-(bromomethyl)-6-chlorophenoxy]methyl]-1-propyl-1,2,4-triazole
CID 112613782
N-[[3-chloro-2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]methyl]ethanamine
CID 112609244
N-[[3-chloro-2-[(5-methyl-1,3,4-oxadiazol-2-yl)methoxy]phenyl]methyl]ethanamine
CID 112609309
N-[[3-chloro-2-[(2-ethyl-5-methylpyrazol-3-yl)methoxy]phenyl]methyl]ethanamine
CID 115952967

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine?
The IUPAC name of N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine (CID 112609400) is N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine.
What is the SMILES notation for N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine?
The canonical SMILES for N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine is CCNCc1cccc(Cl)c1OCc1ncnn1C.
What is the InChIKey of N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine?
The InChIKey is TXEXZUSKBUNDBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN4O/c1-3-15-7-10-5-4-6-11(14)13(10)19-8-12-16-9-17-18(12)2/h4-6,9,15H,3,7-8H2,1-2H3.
What are the key properties of N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine?
N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine has a molecular weight of 280.76 g/mol, XLogP of 2.16, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-2-[(2-methyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]ethanamine is sourced from PubChem (CID 112609400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).