N-(1-naphthalen-1-ylpropyl)-4-nitroaniline

C19H18N2O2 — CID 71561876

IUPACN-(1-naphthalen-1-ylpropyl)-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIInChI=1S/C19H18N2O2/c1-2-19(20-15-10-12-16(13-11-15)21(22)23)18-9-5-7-14-6-3-4-8-17(14)18/h3-13,19-20H,2H2,1H3
InChIKeyKRKLROXTNKJJHS-UHFFFAOYSA-N
MW306.37 g/mol
LogP5.31
Rot. Bonds5

About N-(1-naphthalen-1-ylpropyl)-4-nitroaniline

N-(1-naphthalen-1-ylpropyl)-4-nitroaniline (PubChem CID 71561876) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is N-(1-naphthalen-1-ylpropyl)-4-nitroaniline.

Molecular Properties

Compound NameN-(1-naphthalen-1-ylpropyl)-4-nitroaniline
PubChem CID71561876
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC NameN-(1-naphthalen-1-ylpropyl)-4-nitroaniline
SMILESCCC(Nc1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12
InChIInChI=1S/C19H18N2O2/c1-2-19(20-15-10-12-16(13-11-15)21(22)23)18-9-5-7-14-6-3-4-8-17(14)18/h3-13,19-20H,2H2,1H3
InChIKeyKRKLROXTNKJJHS-UHFFFAOYSA-N
XLogP5.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500306.37
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

N-[1-(furan-2-yl)propyl]-4-nitroaniline
CID 62633798
N-[1-(3-bromophenyl)propyl]-4-nitroaniline
CID 43785825
N-[1-(1H-benzimidazol-2-yl)propyl]-4-nitroaniline
CID 133448302
2-[[(1S)-1-naphthalen-1-ylethyl]amino]-N-(4-nitrophenyl)acetamide
CID 9397574
N-(1-naphthalen-1-ylethyl)-4-nitrobenzenesulfonamide
CID 55353964
4-(4-nitroanilino)-4-phenylbutan-2-one
CID 14644789
(3R)-3-naphthalen-1-yl-1-(4-nitrophenyl)butan-1-one
CID 101338138
N-[1-(2-ethoxyphenyl)ethyl]-4-nitroaniline
CID 43719782
N-(2-methylpentan-3-yl)-4-nitroaniline
CID 43785816
N-(2-chloro-1-phenylethyl)-4-nitroaniline
CID 139605440
N-[(1R)-1-naphthalen-1-ylethyl]-1-(4-nitrophenyl)methanimine
CID 14974267
N-[2-(dimethylamino)-2-naphthalen-1-ylethyl]-4-nitrobenzenesulfonamide
CID 16831470

Frequently Asked Questions

What is the IUPAC name of N-(1-naphthalen-1-ylpropyl)-4-nitroaniline?
The IUPAC name of N-(1-naphthalen-1-ylpropyl)-4-nitroaniline (CID 71561876) is N-(1-naphthalen-1-ylpropyl)-4-nitroaniline.
What is the SMILES notation for N-(1-naphthalen-1-ylpropyl)-4-nitroaniline?
The canonical SMILES for N-(1-naphthalen-1-ylpropyl)-4-nitroaniline is CCC(Nc1ccc([N+](=O)[O-])cc1)c1cccc2ccccc12.
What is the InChIKey of N-(1-naphthalen-1-ylpropyl)-4-nitroaniline?
The InChIKey is KRKLROXTNKJJHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-2-19(20-15-10-12-16(13-11-15)21(22)23)18-9-5-7-14-6-3-4-8-17(14)18/h3-13,19-20H,2H2,1H3.
What are the key properties of N-(1-naphthalen-1-ylpropyl)-4-nitroaniline?
N-(1-naphthalen-1-ylpropyl)-4-nitroaniline has a molecular weight of 306.37 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-naphthalen-1-ylpropyl)-4-nitroaniline is sourced from PubChem (CID 71561876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).