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

C21H26N4O3 — CID 11315064

IUPACN,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine
SMILESCN(C)CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H26N4O3/c1-23(2)13-7-4-8-14-24-20-12-11-18(25(26)27)15-19(20)21(22-24)28-16-17-9-5-3-6-10-17/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3
InChIKeyDGKCTUXNTZKFMQ-UHFFFAOYSA-N
MW382.46 g/mol
LogP4.26
Rot. Bonds10

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

N,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine (PubChem CID 11315064) has the molecular formula C21H26N4O3 and a molecular weight of 382.46 g/mol. Its IUPAC name is N,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine
PubChem CID11315064
Molecular FormulaC21H26N4O3
Molecular Weight382.46 g/mol
Exact Mass382.20
IUPAC NameN,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine
SMILESCN(C)CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C21H26N4O3/c1-23(2)13-7-4-8-14-24-20-12-11-18(25(26)27)15-19(20)21(22-24)28-16-17-9-5-3-6-10-17/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3
InChIKeyDGKCTUXNTZKFMQ-UHFFFAOYSA-N
XLogP4.26
TPSA73.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 54.26
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-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine?
The IUPAC name of N,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine (CID 11315064) is N,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine.
What is the SMILES notation for N,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine?
The canonical SMILES for N,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine is CN(C)CCCCCn1nc(OCc2ccccc2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of N,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine?
The InChIKey is DGKCTUXNTZKFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N4O3/c1-23(2)13-7-4-8-14-24-20-12-11-18(25(26)27)15-19(20)21(22-24)28-16-17-9-5-3-6-10-17/h3,5-6,9-12,15H,4,7-8,13-14,16H2,1-2H3.
What are the key properties of N,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine?
N,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine has a molecular weight of 382.46 g/mol, XLogP of 4.26, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-(5-nitro-3-phenylmethoxyindazol-1-yl)pentan-1-amine is sourced from PubChem (CID 11315064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).