N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine

C22H28N4O3 — CID 46228343

IUPACN,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine
SMILESCN(C)CCCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H28N4O3/c1-24(2)14-8-3-4-9-15-25-21-13-12-19(26(27)28)16-20(21)22(23-25)29-17-18-10-6-5-7-11-18/h5-7,10-13,16H,3-4,8-9,14-15,17H2,1-2H3
InChIKeyJHODAQQDADRGHL-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.65
Rot. Bonds11

About N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine

N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine (PubChem CID 46228343) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine
PubChem CID46228343
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC NameN,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine
SMILESCN(C)CCCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C22H28N4O3/c1-24(2)14-8-3-4-9-15-25-21-13-12-19(26(27)28)16-20(21)22(23-25)29-17-18-10-6-5-7-11-18/h5-7,10-13,16H,3-4,8-9,14-15,17H2,1-2H3
InChIKeyJHODAQQDADRGHL-UHFFFAOYSA-N
XLogP4.65
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine?
The IUPAC name of N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine (CID 46228343) is N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine.
What is the SMILES notation for N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine?
The canonical SMILES for N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine is CN(C)CCCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine?
The InChIKey is JHODAQQDADRGHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-24(2)14-8-3-4-9-15-25-21-13-12-19(26(27)28)16-20(21)22(23-25)29-17-18-10-6-5-7-11-18/h5-7,10-13,16H,3-4,8-9,14-15,17H2,1-2H3.
What are the key properties of N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine?
N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine has a molecular weight of 396.49 g/mol, XLogP of 4.65, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-6-(5-nitro-3-phenylmethoxyindazol-1-yl)hexan-1-amine is sourced from PubChem (CID 46228343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).