3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline

C16H17ClN2O2 — CID 104835754

IUPAC3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline
SMILESCC(C)(CNc1cccc(Cl)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H17ClN2O2/c1-16(2,12-7-4-3-5-8-12)11-18-14-10-6-9-13(17)15(14)19(20)21/h3-10,18H,11H2,1-2H3
InChIKeyVSJQOJKTIDIJPT-UHFFFAOYSA-N
MW304.78 g/mol
LogP4.64
Rot. Bonds5

About 3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline

3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline (PubChem CID 104835754) has the molecular formula C16H17ClN2O2 and a molecular weight of 304.78 g/mol. Its IUPAC name is 3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline.

Molecular Properties

Compound Name3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline
PubChem CID104835754
Molecular FormulaC16H17ClN2O2
Molecular Weight304.78 g/mol
Exact Mass304.10
IUPAC Name3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline
SMILESCC(C)(CNc1cccc(Cl)c1[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H17ClN2O2/c1-16(2,12-7-4-3-5-8-12)11-18-14-10-6-9-13(17)15(14)19(20)21/h3-10,18H,11H2,1-2H3
InChIKeyVSJQOJKTIDIJPT-UHFFFAOYSA-N
XLogP4.64
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.78
LogP ≤ 54.64
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 3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline?
The IUPAC name of 3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline (CID 104835754) is 3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline.
What is the SMILES notation for 3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline?
The canonical SMILES for 3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline is CC(C)(CNc1cccc(Cl)c1[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline?
The InChIKey is VSJQOJKTIDIJPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O2/c1-16(2,12-7-4-3-5-8-12)11-18-14-10-6-9-13(17)15(14)19(20)21/h3-10,18H,11H2,1-2H3.
What are the key properties of 3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline?
3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline has a molecular weight of 304.78 g/mol, XLogP of 4.64, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2-methyl-2-phenylpropyl)-2-nitroaniline is sourced from PubChem (CID 104835754), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).