N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine

C22H25N3O — CID 158690966

IUPACN-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine
SMILESC#Cc1ccc(COc2ccc3n[nH]c(CN(C)CCCC)c3c2)cc1
InChIInChI=1S/C22H25N3O/c1-4-6-13-25(3)15-22-20-14-19(11-12-21(20)23-24-22)26-16-18-9-7-17(5-2)8-10-18/h2,7-12,14H,4,6,13,15-16H2,1,3H3,(H,23,24)
InChIKeyIMNDYRRSKSXNJH-UHFFFAOYSA-N
MW347.46 g/mol
LogP4.36
Rot. Bonds8

About N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine

N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine (PubChem CID 158690966) has the molecular formula C22H25N3O and a molecular weight of 347.46 g/mol. Its IUPAC name is N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine.

Molecular Properties

Compound NameN-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine
PubChem CID158690966
Molecular FormulaC22H25N3O
Molecular Weight347.46 g/mol
Exact Mass347.20
IUPAC NameN-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine
SMILESC#Cc1ccc(COc2ccc3n[nH]c(CN(C)CCCC)c3c2)cc1
InChIInChI=1S/C22H25N3O/c1-4-6-13-25(3)15-22-20-14-19(11-12-21(20)23-24-22)26-16-18-9-7-17(5-2)8-10-18/h2,7-12,14H,4,6,13,15-16H2,1,3H3,(H,23,24)
InChIKeyIMNDYRRSKSXNJH-UHFFFAOYSA-N
XLogP4.36
TPSA41.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.46
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-[[5-(4-methoxyphenoxy)-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine
CID 147717403
1-[4-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-5-yl]oxymethyl]phenyl]ethanone;N-[[5-[(4-tert-butylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine;N-[[5-[[4-(1,1-difluoroethyl)phenyl]methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine;N-[3-[[3-[[methyl-[2-(methylamino)ethyl]amino]methyl]-2H-indazol-5-yl]oxymethyl]phenyl]acetamide
CID 158871339
3-[[butyl(methyl)amino]methyl]-2-methyl-6-phenylmethoxy-1H-quinolin-4-one
CID 2240325
N-[[5-(3-methoxypropoxy)-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine;N-methyl-N-[[5-(3-methylbutoxy)-2H-indazol-3-yl]methyl]butan-1-amine;N-methyl-N-[(5-phenoxy-2H-indazol-3-yl)methyl]butan-1-amine;N-methyl-N-[[5-(2-phenylethoxy)-2H-indazol-3-yl]methyl]butan-1-amine;N-methyl-N-[[5-(1-phenylpropan-2-yloxy)-2H-indazol-3-yl]methyl]butan-1-amine
CID 157258007
ethane;N-[(4-ethoxyphenyl)methyl]-N-methylheptan-1-amine
CID 156653185
1-[4-[[2-[4-[6-[[4-[(dimethylamino)methyl]phenyl]methoxy]-1H-benzimidazol-2-yl]phenyl]-3H-benzimidazol-5-yl]oxymethyl]phenyl]-N,N-dimethylmethanamine
CID 138649430
6-[(4-ethylphenyl)methoxy]-1H-indazol-3-amine
CID 126696095
6-[[3-[[butyl(methyl)amino]methyl]-2H-indazol-4-yl]oxy]hexan-3-ol
CID 158380064
1-(ethoxymethyl)-4-ethynylbenzene
CID 86643750
1-butyl-4-ethynylbenzene;ethane
CID 144704471
5-butoxy-2H-benzotriazole
CID 14093895
N'-methyl-N'-[(4-propoxyphenyl)methyl]propane-1,3-diamine
CID 113285685

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine?
The IUPAC name of N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine (CID 158690966) is N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine.
What is the SMILES notation for N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine?
The canonical SMILES for N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine is C#Cc1ccc(COc2ccc3n[nH]c(CN(C)CCCC)c3c2)cc1.
What is the InChIKey of N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine?
The InChIKey is IMNDYRRSKSXNJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O/c1-4-6-13-25(3)15-22-20-14-19(11-12-21(20)23-24-22)26-16-18-9-7-17(5-2)8-10-18/h2,7-12,14H,4,6,13,15-16H2,1,3H3,(H,23,24).
What are the key properties of N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine?
N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine has a molecular weight of 347.46 g/mol, XLogP of 4.36, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-ethynylphenyl)methoxy]-2H-indazol-3-yl]methyl]-N-methylbutan-1-amine is sourced from PubChem (CID 158690966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).