N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline

C17H20N2O2 — CID 63062607

IUPACN-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NCCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O2/c1-13(2)15-7-5-8-16(12-15)18-11-10-14-6-3-4-9-17(14)19(20)21/h3-9,12-13,18H,10-11H2,1-2H3
InChIKeyCXZQGSFKSVVRJK-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.37
Rot. Bonds6

About N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline

N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline (PubChem CID 63062607) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline.

Molecular Properties

Compound NameN-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline
PubChem CID63062607
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NCCc2ccccc2[N+](=O)[O-])c1
InChIInChI=1S/C17H20N2O2/c1-13(2)15-7-5-8-16(12-15)18-11-10-14-6-3-4-9-17(14)19(20)21/h3-9,12-13,18H,10-11H2,1-2H3
InChIKeyCXZQGSFKSVVRJK-UHFFFAOYSA-N
XLogP4.37
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.37
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

N-[(2-methyl-3-nitrophenyl)methyl]-3-propan-2-ylaniline
CID 43509053
(1R)-1-(3-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81352544
3-chloro-4-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 63063133
3-fluoro-5-methyl-N-[2-(2-nitrophenyl)ethyl]aniline
CID 79054676
3-bromo-4-fluoro-N-[2-(2-nitrophenyl)ethyl]aniline
CID 104777865
4-chloro-3-methoxy-N-[2-(2-nitrophenyl)ethyl]aniline
CID 107621608
N-[(2-ethylphenyl)methyl]-3-propan-2-ylaniline
CID 63421353
3-methyl-N-[2-(2-nitrophenyl)ethyl]butan-2-amine
CID 63062789
1-(4-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 63062284
sodium 2-carboxy-4-[2-(2-nitrophenyl)ethylamino]phenolate
CID 142689334
2-(3-propan-2-ylanilino)ethanol
CID 28973580
3-propan-2-yl-N-(2-pyridin-2-ylethyl)aniline
CID 60719749

Frequently Asked Questions

What is the IUPAC name of N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline?
The IUPAC name of N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline (CID 63062607) is N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline.
What is the SMILES notation for N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline?
The canonical SMILES for N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline is CC(C)c1cccc(NCCc2ccccc2[N+](=O)[O-])c1.
What is the InChIKey of N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline?
The InChIKey is CXZQGSFKSVVRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-13(2)15-7-5-8-16(12-15)18-11-10-14-6-3-4-9-17(14)19(20)21/h3-9,12-13,18H,10-11H2,1-2H3.
What are the key properties of N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline?
N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline has a molecular weight of 284.36 g/mol, XLogP of 4.37, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2-nitrophenyl)ethyl]-3-propan-2-ylaniline is sourced from PubChem (CID 63062607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).