3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine

C17H18ClN3O — CID 23582859

IUPAC3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(-n2nc3ccccc3c2Cl)cc1
InChIInChI=1S/C17H18ClN3O/c1-19-11-4-12-22-14-9-7-13(8-10-14)21-17(18)15-5-2-3-6-16(15)20-21/h2-3,5-10,19H,4,11-12H2,1H3
InChIKeyLJTCPABTURJSAJ-UHFFFAOYSA-N
MW315.80 g/mol
LogP3.67
Rot. Bonds6

About 3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine

3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine (PubChem CID 23582859) has the molecular formula C17H18ClN3O and a molecular weight of 315.80 g/mol. Its IUPAC name is 3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine.

Molecular Properties

Compound Name3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine
PubChem CID23582859
Molecular FormulaC17H18ClN3O
Molecular Weight315.80 g/mol
Exact Mass315.11
IUPAC Name3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine
SMILESCNCCCOc1ccc(-n2nc3ccccc3c2Cl)cc1
InChIInChI=1S/C17H18ClN3O/c1-19-11-4-12-22-14-9-7-13(8-10-14)21-17(18)15-5-2-3-6-16(15)20-21/h2-3,5-10,19H,4,11-12H2,1H3
InChIKeyLJTCPABTURJSAJ-UHFFFAOYSA-N
XLogP3.67
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.80
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine?
The IUPAC name of 3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine (CID 23582859) is 3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine.
What is the SMILES notation for 3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine?
The canonical SMILES for 3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine is CNCCCOc1ccc(-n2nc3ccccc3c2Cl)cc1.
What is the InChIKey of 3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine?
The InChIKey is LJTCPABTURJSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O/c1-19-11-4-12-22-14-9-7-13(8-10-14)21-17(18)15-5-2-3-6-16(15)20-21/h2-3,5-10,19H,4,11-12H2,1H3.
What are the key properties of 3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine?
3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine has a molecular weight of 315.80 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-chloroindazol-2-yl)phenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 23582859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).