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

C17H18N2O2 — CID 2850121

IUPACN-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESO=[N+]([O-])c1ccc(CNC2CCCc3ccccc32)cc1
InChIInChI=1S/C17H18N2O2/c20-19(21)15-10-8-13(9-11-15)12-18-17-7-3-5-14-4-1-2-6-16(14)17/h1-2,4,6,8-11,17-18H,3,5,7,12H2
InChIKeySXADGYYMOIHTNA-UHFFFAOYSA-N
MW282.34 g/mol
LogP3.76
Rot. Bonds4

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

N-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (PubChem CID 2850121) has the molecular formula C17H18N2O2 and a molecular weight of 282.34 g/mol. Its IUPAC name is N-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.

Molecular Properties

Compound NameN-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
PubChem CID2850121
Molecular FormulaC17H18N2O2
Molecular Weight282.34 g/mol
Exact Mass282.14
IUPAC NameN-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine
SMILESO=[N+]([O-])c1ccc(CNC2CCCc3ccccc32)cc1
InChIInChI=1S/C17H18N2O2/c20-19(21)15-10-8-13(9-11-15)12-18-17-7-3-5-14-4-1-2-6-16(14)17/h1-2,4,6,8-11,17-18H,3,5,7,12H2
InChIKeySXADGYYMOIHTNA-UHFFFAOYSA-N
XLogP3.76
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 53.76
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)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The IUPAC name of N-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine (CID 2850121) is N-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine.
What is the SMILES notation for N-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The canonical SMILES for N-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is O=[N+]([O-])c1ccc(CNC2CCCc3ccccc32)cc1.
What is the InChIKey of N-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
The InChIKey is SXADGYYMOIHTNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O2/c20-19(21)15-10-8-13(9-11-15)12-18-17-7-3-5-14-4-1-2-6-16(14)17/h1-2,4,6,8-11,17-18H,3,5,7,12H2.
What are the key properties of N-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine?
N-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine has a molecular weight of 282.34 g/mol, XLogP of 3.76, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-nitrophenyl)methyl]-1,2,3,4-tetrahydronaphthalen-1-amine is sourced from PubChem (CID 2850121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).