N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine

C20H27N3O — CID 50984863

IUPACN-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine
SMILESC=C(C)COc1ccccc1CNCCc1n[nH]c2c1CCCC2
InChIInChI=1S/C20H27N3O/c1-15(2)14-24-20-10-6-3-7-16(20)13-21-12-11-19-17-8-4-5-9-18(17)22-23-19/h3,6-7,10,21H,1,4-5,8-9,11-14H2,2H3,(H,22,23)
InChIKeyOSSUWIKFSMOMNO-UHFFFAOYSA-N
MW325.46 g/mol
LogP3.58
Rot. Bonds8

About N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine

N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine (PubChem CID 50984863) has the molecular formula C20H27N3O and a molecular weight of 325.46 g/mol. Its IUPAC name is N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine.

Molecular Properties

Compound NameN-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine
PubChem CID50984863
Molecular FormulaC20H27N3O
Molecular Weight325.46 g/mol
Exact Mass325.22
IUPAC NameN-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine
SMILESC=C(C)COc1ccccc1CNCCc1n[nH]c2c1CCCC2
InChIInChI=1S/C20H27N3O/c1-15(2)14-24-20-10-6-3-7-16(20)13-21-12-11-19-17-8-4-5-9-18(17)22-23-19/h3,6-7,10,21H,1,4-5,8-9,11-14H2,2H3,(H,22,23)
InChIKeyOSSUWIKFSMOMNO-UHFFFAOYSA-N
XLogP3.58
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.46
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3,5-dimethyl-4-[4-(4-methylphenoxy)butyl]-1H-pyrazole
CID 2057777
Benzyl-[2-(1H-indazol-4-yloxy)-ethyl]-amine
CID 9816808
4-(5-(4-Methoxyphenyl)-1H-pyrazol-3-yl)piperidine
CID 1486801
CID 16187655
CID 16187655
N,N-dimethyl-3-[(5-phenyl-1H-pyrazol-3-yl)oxy]propan-1-amine
CID 3070785
3-[(5-benzyl-1H-pyrazol-3-yl)oxy]-N,N-dimethylpropan-1-amine
CID 10563240
3-(4-Methoxyphenyl)-4,5,6,7-tetrahydro-1H-pyrazolo[4,3-c]pyridine
CID 28750454
N'-[[5-(4-ethoxyphenyl)-1H-pyrazol-4-yl]methyl]-N,N'-dimethylethane-1,2-diamine
CID 121342334
3,5-dimethyl-4-[4-(2-methylphenoxy)butyl]-1H-pyrazole
CID 2058969
4-[4-(2,3-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
CID 2232803
4-[4-(2,6-dimethylphenoxy)butyl]-3,5-dimethyl-1H-pyrazole
CID 2238014
3,5-dimethyl-4-[4-(3-methylphenoxy)butyl]-1H-pyrazole
CID 2057670

Frequently Asked Questions

What is the IUPAC name of N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine?
The IUPAC name of N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine (CID 50984863) is N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine.
What is the SMILES notation for N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine?
The canonical SMILES for N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine is C=C(C)COc1ccccc1CNCCc1n[nH]c2c1CCCC2.
What is the InChIKey of N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine?
The InChIKey is OSSUWIKFSMOMNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O/c1-15(2)14-24-20-10-6-3-7-16(20)13-21-12-11-19-17-8-4-5-9-18(17)22-23-19/h3,6-7,10,21H,1,4-5,8-9,11-14H2,2H3,(H,22,23).
What are the key properties of N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine?
N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine has a molecular weight of 325.46 g/mol, XLogP of 3.58, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(2-methylprop-2-enoxy)phenyl]methyl]-2-(4,5,6,7-tetrahydro-1H-indazol-3-yl)ethanamine is sourced from PubChem (CID 50984863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).