1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine

C14H19ClN4O — CID 114321907

IUPAC1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine
SMILESCc1nnc(COc2cccc(Cl)c2CC(C)N)n1C
InChIInChI=1S/C14H19ClN4O/c1-9(16)7-11-12(15)5-4-6-13(11)20-8-14-18-17-10(2)19(14)3/h4-6,9H,7-8,16H2,1-3H3
InChIKeyILGNIHIKDISHGB-UHFFFAOYSA-N
MW294.79 g/mol
LogP2.25
Rot. Bonds5

About 1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine

1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine (PubChem CID 114321907) has the molecular formula C14H19ClN4O and a molecular weight of 294.79 g/mol. Its IUPAC name is 1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine.

Molecular Properties

Compound Name1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine
PubChem CID114321907
Molecular FormulaC14H19ClN4O
Molecular Weight294.79 g/mol
Exact Mass294.12
IUPAC Name1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine
SMILESCc1nnc(COc2cccc(Cl)c2CC(C)N)n1C
InChIInChI=1S/C14H19ClN4O/c1-9(16)7-11-12(15)5-4-6-13(11)20-8-14-18-17-10(2)19(14)3/h4-6,9H,7-8,16H2,1-3H3
InChIKeyILGNIHIKDISHGB-UHFFFAOYSA-N
XLogP2.25
TPSA65.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.79
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]benzaldehyde
CID 60792234
1-[3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine
CID 54929076
1-[2-chloro-6-(2-methylpropoxy)phenyl]propan-2-amine
CID 114321739
(1R)-1-[5-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]ethanamine
CID 78933015
1-[2-chloro-6-(thiophen-2-ylmethoxy)phenyl]propan-2-amine
CID 113277151
1-[2-[(2-bromophenyl)methoxy]-6-chlorophenyl]propan-2-amine
CID 114321926
1-[2-chloro-6-[(3,5-difluorophenyl)methoxy]phenyl]propan-2-amine
CID 105407334
1-[2-chloro-6-[2-(2-methoxyethoxy)ethoxy]phenyl]propan-2-amine
CID 114321772
1-[2-chloro-6-[(3-propyl-1,2,4-oxadiazol-5-yl)methoxy]phenyl]propan-2-amine
CID 114321952
1-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-4-fluorophenyl]ethanamine
CID 55145919
1-[2-chloro-6-(2-chloroprop-2-enoxy)phenyl]propan-2-amine
CID 114321838
ethyl 2-[2-(2-aminopropyl)-3-chlorophenoxy]acetate
CID 114321887

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine?
The IUPAC name of 1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine (CID 114321907) is 1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine.
What is the SMILES notation for 1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine?
The canonical SMILES for 1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine is Cc1nnc(COc2cccc(Cl)c2CC(C)N)n1C.
What is the InChIKey of 1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine?
The InChIKey is ILGNIHIKDISHGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19ClN4O/c1-9(16)7-11-12(15)5-4-6-13(11)20-8-14-18-17-10(2)19(14)3/h4-6,9H,7-8,16H2,1-3H3.
What are the key properties of 1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine?
1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine has a molecular weight of 294.79 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-chloro-6-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]propan-2-amine is sourced from PubChem (CID 114321907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).