N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline

C17H20N2O2 — CID 43297372

IUPACN-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NC(C)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H20N2O2/c1-12(2)15-5-4-6-16(11-15)18-13(3)14-7-9-17(10-8-14)19(20)21/h4-13,18H,1-3H3
InChIKeyPAFCMEKSDMJUNC-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.89
Rot. Bonds5

About N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline

N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline (PubChem CID 43297372) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline.

Molecular Properties

Compound NameN-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline
PubChem CID43297372
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline
SMILESCC(C)c1cccc(NC(C)c2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H20N2O2/c1-12(2)15-5-4-6-16(11-15)18-13(3)14-7-9-17(10-8-14)19(20)21/h4-13,18H,1-3H3
InChIKeyPAFCMEKSDMJUNC-UHFFFAOYSA-N
XLogP4.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.89
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

3-[1-(4-nitrophenyl)ethylamino]phenol
CID 43297394
3-methylsulfanyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 43297261
N-[1-(4-methylphenyl)ethyl]-3-nitroaniline
CID 43718027
N-[1-(3,4-dimethylphenyl)ethyl]-3-nitroaniline
CID 43717983
4-fluoro-3-methyl-N-[1-(4-nitrophenyl)ethyl]aniline
CID 62810884
3-[1-(3-nitrophenyl)ethylamino]benzonitrile
CID 43180652
N-[(1R)-1-(4-fluorophenyl)ethyl]-4-nitroaniline
CID 30226768
N-[1-(4-nitrophenyl)ethyl]-1-phenylethanamine
CID 43297246
ethane;1-nitro-3-propan-2-ylbenzene
CID 162531562
4-methoxy-N-[(1R)-1-(4-nitrophenyl)ethyl]aniline
CID 101388869
3,4-dimethyl-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43081035
3,4-dichloro-N-[1-(3-nitrophenyl)ethyl]aniline
CID 43080349

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline?
The IUPAC name of N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline (CID 43297372) is N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline.
What is the SMILES notation for N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline?
The canonical SMILES for N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline is CC(C)c1cccc(NC(C)c2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline?
The InChIKey is PAFCMEKSDMJUNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-12(2)15-5-4-6-16(11-15)18-13(3)14-7-9-17(10-8-14)19(20)21/h4-13,18H,1-3H3.
What are the key properties of N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline?
N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline has a molecular weight of 284.36 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-nitrophenyl)ethyl]-3-propan-2-ylaniline is sourced from PubChem (CID 43297372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).