N-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine

C16H16N2O2 — CID 4780637

IUPACN-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCc3ccccc32)cc1
InChIInChI=1S/C16H16N2O2/c19-18(20)14-10-8-13(9-11-14)17-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11,16-17H,3,5,7H2
InChIKeyDQIIKIBGTUBMGF-UHFFFAOYSA-N
MW268.32 g/mol
LogP4.08
Rot. Bonds3

About N-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine

N-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 4780637) has the molecular formula C16H16N2O2 and a molecular weight of 268.32 g/mol. Its IUPAC name is N-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID4780637
Molecular FormulaC16H16N2O2
Molecular Weight268.32 g/mol
Exact Mass268.12
IUPAC NameN-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESO=[N+]([O-])c1ccc(NC2CCCc3ccccc32)cc1
InChIInChI=1S/C16H16N2O2/c19-18(20)14-10-8-13(9-11-14)17-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11,16-17H,3,5,7H2
InChIKeyDQIIKIBGTUBMGF-UHFFFAOYSA-N
XLogP4.08
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.32
LogP ≤ 54.08
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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Frequently Asked Questions

What is the IUPAC name of N-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of N-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine (CID 4780637) is N-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for N-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for N-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine is O=[N+]([O-])c1ccc(NC2CCCc3ccccc32)cc1.
What is the InChIKey of N-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is DQIIKIBGTUBMGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O2/c19-18(20)14-10-8-13(9-11-14)17-16-7-3-5-12-4-1-2-6-15(12)16/h1-2,4,6,8-11,16-17H,3,5,7H2.
What are the key properties of N-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine?
N-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 268.32 g/mol, XLogP of 4.08, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-nitrophenyl)-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 4780637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).