4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline

C18H22N2O2 — CID 159365947

IUPAC4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline
SMILESCC(C)(C)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)15-9-10-16(17(13-15)20(21)22)19-12-11-14-7-5-4-6-8-14/h4-10,13,19H,11-12H2,1-3H3
InChIKeyCVJHYUATVJIHJJ-UHFFFAOYSA-N
MW298.39 g/mol
LogP4.55
Rot. Bonds5

About 4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline

4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline (PubChem CID 159365947) has the molecular formula C18H22N2O2 and a molecular weight of 298.39 g/mol. Its IUPAC name is 4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline.

Molecular Properties

Compound Name4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline
PubChem CID159365947
Molecular FormulaC18H22N2O2
Molecular Weight298.39 g/mol
Exact Mass298.17
IUPAC Name4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline
SMILESCC(C)(C)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H22N2O2/c1-18(2,3)15-9-10-16(17(13-15)20(21)22)19-12-11-14-7-5-4-6-8-14/h4-10,13,19H,11-12H2,1-3H3
InChIKeyCVJHYUATVJIHJJ-UHFFFAOYSA-N
XLogP4.55
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.39
LogP ≤ 54.55
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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Related Compounds

4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
4-iodo-2-nitro-N-(3-phenylpropyl)aniline
CID 66066656
5-chloro-2-methyl-4-nitro-N-(2-phenylethyl)aniline
CID 115555657
2-methyl-2-[3-nitro-4-(2-phenylethylamino)phenyl]-1-pyrrolidin-1-yl-3-(2H-tetrazol-5-yl)propan-1-one
CID 18188189
4-(3-ethyl-1,2,4-oxadiazol-5-yl)-2-nitro-N-(2-phenylethyl)aniline
CID 46265022
4-nitro-3-(2-phenylethylamino)benzonitrile
CID 22125499
2-nitro-N-(2-pyridin-2-ylethyl)-4-(trifluoromethyl)aniline
CID 3783366
CID 171371571
CID 171371571
2-bromo-4-nitro-N-(2-phenylethyl)aniline
CID 2767749
2-methoxy-4-nitro-N-(2-phenylethyl)aniline
CID 43425454
4-[2-(2-nitroanilino)ethyl]phenol
CID 47361180
1-(4-tert-butyl-2-nitroanilino)-3-chloropropan-2-ol
CID 168601365

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline?
The IUPAC name of 4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline (CID 159365947) is 4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline.
What is the SMILES notation for 4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline?
The canonical SMILES for 4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline is CC(C)(C)c1ccc(NCCc2ccccc2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline?
The InChIKey is CVJHYUATVJIHJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O2/c1-18(2,3)15-9-10-16(17(13-15)20(21)22)19-12-11-14-7-5-4-6-8-14/h4-10,13,19H,11-12H2,1-3H3.
What are the key properties of 4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline?
4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline has a molecular weight of 298.39 g/mol, XLogP of 4.55, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-tert-butyl-2-nitro-N-(2-phenylethyl)aniline is sourced from PubChem (CID 159365947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).