N-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine

C18H16N2O3 — CID 44580871

IUPACN-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine
SMILESCOc1ccc(N(C)c2ccc([N+](=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C18H16N2O3/c1-19(13-7-9-14(23-2)10-8-13)17-11-12-18(20(21)22)16-6-4-3-5-15(16)17/h3-12H,1-2H3
InChIKeySWECFNSQUUYHCZ-UHFFFAOYSA-N
MW308.34 g/mol
LogP4.52
Rot. Bonds4

About N-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine

N-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine (PubChem CID 44580871) has the molecular formula C18H16N2O3 and a molecular weight of 308.34 g/mol. Its IUPAC name is N-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine.

Molecular Properties

Compound NameN-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine
PubChem CID44580871
Molecular FormulaC18H16N2O3
Molecular Weight308.34 g/mol
Exact Mass308.12
IUPAC NameN-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine
SMILESCOc1ccc(N(C)c2ccc([N+](=O)[O-])c3ccccc23)cc1
InChIInChI=1S/C18H16N2O3/c1-19(13-7-9-14(23-2)10-8-13)17-11-12-18(20(21)22)16-6-4-3-5-15(16)17/h3-12H,1-2H3
InChIKeySWECFNSQUUYHCZ-UHFFFAOYSA-N
XLogP4.52
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine?
The IUPAC name of N-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine (CID 44580871) is N-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine.
What is the SMILES notation for N-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine?
The canonical SMILES for N-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine is COc1ccc(N(C)c2ccc([N+](=O)[O-])c3ccccc23)cc1.
What is the InChIKey of N-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine?
The InChIKey is SWECFNSQUUYHCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O3/c1-19(13-7-9-14(23-2)10-8-13)17-11-12-18(20(21)22)16-6-4-3-5-15(16)17/h3-12H,1-2H3.
What are the key properties of N-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine?
N-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine has a molecular weight of 308.34 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxyphenyl)-N-methyl-4-nitronaphthalen-1-amine is sourced from PubChem (CID 44580871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).