4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine

C16H18N4O2 — CID 122159828

IUPAC4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine
SMILESNc1ccc([N+](=O)[O-])c(NCc2ccc3c(n2)CCCC3)c1
InChIInChI=1S/C16H18N4O2/c17-12-6-8-16(20(21)22)15(9-12)18-10-13-7-5-11-3-1-2-4-14(11)19-13/h5-9,18H,1-4,10,17H2
InChIKeyQUDFHTVKBAWPLE-UHFFFAOYSA-N
MW298.35 g/mol
LogP3.06
Rot. Bonds4

About 4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine

4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine (PubChem CID 122159828) has the molecular formula C16H18N4O2 and a molecular weight of 298.35 g/mol. Its IUPAC name is 4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine.

Molecular Properties

Compound Name4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine
PubChem CID122159828
Molecular FormulaC16H18N4O2
Molecular Weight298.35 g/mol
Exact Mass298.14
IUPAC Name4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine
SMILESNc1ccc([N+](=O)[O-])c(NCc2ccc3c(n2)CCCC3)c1
InChIInChI=1S/C16H18N4O2/c17-12-6-8-16(20(21)22)15(9-12)18-10-13-7-5-11-3-1-2-4-14(11)19-13/h5-9,18H,1-4,10,17H2
InChIKeyQUDFHTVKBAWPLE-UHFFFAOYSA-N
XLogP3.06
TPSA94.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.35
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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 4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine?
The IUPAC name of 4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine (CID 122159828) is 4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine.
What is the SMILES notation for 4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine?
The canonical SMILES for 4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine is Nc1ccc([N+](=O)[O-])c(NCc2ccc3c(n2)CCCC3)c1.
What is the InChIKey of 4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine?
The InChIKey is QUDFHTVKBAWPLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2/c17-12-6-8-16(20(21)22)15(9-12)18-10-13-7-5-11-3-1-2-4-14(11)19-13/h5-9,18H,1-4,10,17H2.
What are the key properties of 4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine?
4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine has a molecular weight of 298.35 g/mol, XLogP of 3.06, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-N-(5,6,7,8-tetrahydroquinolin-2-ylmethyl)benzene-1,3-diamine is sourced from PubChem (CID 122159828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).