N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine

C16H24N4O — CID 115954092

IUPACN-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine
SMILESCc1cccc(CNC(C)C)c1OCc1nnc(C)n1C
InChIInChI=1S/C16H24N4O/c1-11(2)17-9-14-8-6-7-12(3)16(14)21-10-15-19-18-13(4)20(15)5/h6-8,11,17H,9-10H2,1-5H3
InChIKeyGMUVWQWTWIBKPF-UHFFFAOYSA-N
MW288.40 g/mol
LogP2.51
Rot. Bonds6

About N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine

N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine (PubChem CID 115954092) has the molecular formula C16H24N4O and a molecular weight of 288.40 g/mol. Its IUPAC name is N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine.

Molecular Properties

Compound NameN-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine
PubChem CID115954092
Molecular FormulaC16H24N4O
Molecular Weight288.40 g/mol
Exact Mass288.20
IUPAC NameN-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine
SMILESCc1cccc(CNC(C)C)c1OCc1nnc(C)n1C
InChIInChI=1S/C16H24N4O/c1-11(2)17-9-14-8-6-7-12(3)16(14)21-10-15-19-18-13(4)20(15)5/h6-8,11,17H,9-10H2,1-5H3
InChIKeyGMUVWQWTWIBKPF-UHFFFAOYSA-N
XLogP2.51
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.40
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]ethanamine
CID 112614892
N-[[2-[(2,5-dimethylpyrazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine
CID 115954077
1-[3-chloro-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]-N-methylmethanamine
CID 112608591
N-[[2-[(2-chlorophenyl)methoxy]-3-methylphenyl]methyl]propan-2-amine
CID 115954081
N-[[2-(methoxymethoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112610137
N-[(2-heptoxy-3-methylphenyl)methyl]propan-2-amine
CID 115954021
N-[[2-(3,3-dimethylbutoxy)-3-methylphenyl]methyl]propan-2-amine
CID 112610090
N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 63055963
N-[(2-but-3-en-2-yloxy-3-methylphenyl)methyl]propan-2-amine
CID 112610107
3-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-2,4-dimethylaniline
CID 62019074
1-methoxy-3-[2-methyl-6-[(propan-2-ylamino)methyl]phenoxy]propan-2-ol
CID 112610151
1-[5-bromo-2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]propan-2-amine
CID 115962851

Frequently Asked Questions

What is the IUPAC name of N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine?
The IUPAC name of N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine (CID 115954092) is N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine.
What is the SMILES notation for N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine?
The canonical SMILES for N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine is Cc1cccc(CNC(C)C)c1OCc1nnc(C)n1C.
What is the InChIKey of N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine?
The InChIKey is GMUVWQWTWIBKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O/c1-11(2)17-9-14-8-6-7-12(3)16(14)21-10-15-19-18-13(4)20(15)5/h6-8,11,17H,9-10H2,1-5H3.
What are the key properties of N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine?
N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine has a molecular weight of 288.40 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-[(4,5-dimethyl-1,2,4-triazol-3-yl)methoxy]-3-methylphenyl]methyl]propan-2-amine is sourced from PubChem (CID 115954092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).