2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline

C16H19N3O2 — CID 155618283

IUPAC2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline
SMILESCC(C)c1ccc([N+](=O)[O-])c(NCCc2ccncc2)c1
InChIInChI=1S/C16H19N3O2/c1-12(2)14-3-4-16(19(20)21)15(11-14)18-10-7-13-5-8-17-9-6-13/h3-6,8-9,11-12,18H,7,10H2,1-2H3
InChIKeyWIGHNADRDVSPRA-UHFFFAOYSA-N
MW285.35 g/mol
LogP3.77
Rot. Bonds6

About 2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline

2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline (PubChem CID 155618283) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline.

Molecular Properties

Compound Name2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline
PubChem CID155618283
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline
SMILESCC(C)c1ccc([N+](=O)[O-])c(NCCc2ccncc2)c1
InChIInChI=1S/C16H19N3O2/c1-12(2)14-3-4-16(19(20)21)15(11-14)18-10-7-13-5-8-17-9-6-13/h3-6,8-9,11-12,18H,7,10H2,1-2H3
InChIKeyWIGHNADRDVSPRA-UHFFFAOYSA-N
XLogP3.77
TPSA68.06 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 53.77
H-Bond Donors ≤ 51
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 2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline?
The IUPAC name of 2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline (CID 155618283) is 2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline.
What is the SMILES notation for 2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline?
The canonical SMILES for 2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline is CC(C)c1ccc([N+](=O)[O-])c(NCCc2ccncc2)c1.
What is the InChIKey of 2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline?
The InChIKey is WIGHNADRDVSPRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N3O2/c1-12(2)14-3-4-16(19(20)21)15(11-14)18-10-7-13-5-8-17-9-6-13/h3-6,8-9,11-12,18H,7,10H2,1-2H3.
What are the key properties of 2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline?
2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline has a molecular weight of 285.35 g/mol, XLogP of 3.77, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-propan-2-yl-N-(2-pyridin-4-ylethyl)aniline is sourced from PubChem (CID 155618283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).