N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine

C16H24N4O3 — CID 46228401

IUPACN-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine
SMILESCOc1nn(CCN(C(C)C)C(C)C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H24N4O3/c1-11(2)18(12(3)4)8-9-19-15-7-6-13(20(21)22)10-14(15)16(17-19)23-5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyCCNBVSKYYWKCED-UHFFFAOYSA-N
MW320.39 g/mol
LogP3.07
Rot. Bonds7

About N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine

N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine (PubChem CID 46228401) has the molecular formula C16H24N4O3 and a molecular weight of 320.39 g/mol. Its IUPAC name is N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine.

Molecular Properties

Compound NameN-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine
PubChem CID46228401
Molecular FormulaC16H24N4O3
Molecular Weight320.39 g/mol
Exact Mass320.18
IUPAC NameN-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine
SMILESCOc1nn(CCN(C(C)C)C(C)C)c2ccc([N+](=O)[O-])cc12
InChIInChI=1S/C16H24N4O3/c1-11(2)18(12(3)4)8-9-19-15-7-6-13(20(21)22)10-14(15)16(17-19)23-5/h6-7,10-12H,8-9H2,1-5H3
InChIKeyCCNBVSKYYWKCED-UHFFFAOYSA-N
XLogP3.07
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylethanamine
CID 46228355
3-(3-methoxy-5-nitroindazol-1-yl)-N,N-dimethylpropan-1-amine
CID 46228354
(E)-N-[2-[2-(3-methoxy-5-nitroindazol-1-yl)ethoxy]ethyl]-N-methyl-3-phenylprop-2-en-1-amine
CID 46703745
1-(3-ethoxypropyl)-3-methyl-5-nitroindazole
CID 71916330
5-nitro-3-phenylmethoxy-1-(5-pyrrolidin-1-ylpentyl)indazole
CID 46228363
9-methoxy-3,6-dinitrocarbazole
CID 155908521
3-[1-[(2-fluorophenyl)methyl]-5-nitroindazol-3-yl]oxy-N,N-dimethylpropan-1-amine
CID 70686179
[5-methoxy-1-[(3-nitrophenyl)methyl]indazol-3-yl] 2-methylpropanoate
CID 110169592
N-[2-(3-nitrophenyl)ethyl]-N-propan-2-ylpropan-2-amine
CID 54270928
(1-ethyl-5-nitroindazol-3-yl) 2,6-dichlorobenzoate
CID 110169807
3-iodo-1-(2-methoxyethoxymethyl)-5-nitroindazole
CID 22147941
1-benzyl-5-nitro-3-(3-piperidin-1-ylpropoxy)indazole;hydrochloride
CID 162669687

Frequently Asked Questions

What is the IUPAC name of N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine?
The IUPAC name of N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine (CID 46228401) is N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine.
What is the SMILES notation for N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine?
The canonical SMILES for N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine is COc1nn(CCN(C(C)C)C(C)C)c2ccc([N+](=O)[O-])cc12.
What is the InChIKey of N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine?
The InChIKey is CCNBVSKYYWKCED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N4O3/c1-11(2)18(12(3)4)8-9-19-15-7-6-13(20(21)22)10-14(15)16(17-19)23-5/h6-7,10-12H,8-9H2,1-5H3.
What are the key properties of N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine?
N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine has a molecular weight of 320.39 g/mol, XLogP of 3.07, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3-methoxy-5-nitroindazol-1-yl)ethyl]-N-propan-2-ylpropan-2-amine is sourced from PubChem (CID 46228401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).