1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene

C17H19NO2 — CID 163584645

IUPAC1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene
SMILESCC(C)(C)c1cccc(Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19NO2/c1-17(2,3)15-6-4-5-14(12-15)11-13-7-9-16(10-8-13)18(19)20/h4-10,12H,11H2,1-3H3
InChIKeyGKMHXUGQZXZCMQ-UHFFFAOYSA-N
MW269.34 g/mol
LogP4.48
Rot. Bonds3

About 1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene

1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene (PubChem CID 163584645) has the molecular formula C17H19NO2 and a molecular weight of 269.34 g/mol. Its IUPAC name is 1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene.

Molecular Properties

Compound Name1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene
PubChem CID163584645
Molecular FormulaC17H19NO2
Molecular Weight269.34 g/mol
Exact Mass269.14
IUPAC Name1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene
SMILESCC(C)(C)c1cccc(Cc2ccc([N+](=O)[O-])cc2)c1
InChIInChI=1S/C17H19NO2/c1-17(2,3)15-6-4-5-14(12-15)11-13-7-9-16(10-8-13)18(19)20/h4-10,12H,11H2,1-3H3
InChIKeyGKMHXUGQZXZCMQ-UHFFFAOYSA-N
XLogP4.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.34
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tert-butyl-3-(4-nitrophenyl)benzene
CID 165476956
methyl 3-[(4-nitrophenyl)methyl]benzoate
CID 58869357
1-methyl-3-[(3-nitrophenyl)methyl]benzene
CID 18724473
[4-[(4-nitrophenyl)methyl]phenyl]methanol
CID 118428999
5-[(4-nitrophenyl)methyl]benzene-1,3-dicarboxylic acid
CID 59058024
1-(2,2-dimethylpropyl)-3-nitrobenzene
CID 13119626
5-tert-butyl-2-[(3-nitrophenyl)methyl]-1,3-benzoxazole
CID 53418564
sodium (3-tert-butylphenyl) (4-nitrophenyl) phosphate
CID 14886425
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline
CID 43425281
1-[(3-chlorophenyl)methyl]-3-nitrobenzene
CID 57038379
N-methyl-1-(3-nitrophenyl)methanamine;hydrochloride
CID 522947
1-benzyl-4-[(4-nitrophenyl)methoxy]benzene
CID 894511

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene?
The IUPAC name of 1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene (CID 163584645) is 1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene.
What is the SMILES notation for 1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene?
The canonical SMILES for 1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene is CC(C)(C)c1cccc(Cc2ccc([N+](=O)[O-])cc2)c1.
What is the InChIKey of 1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene?
The InChIKey is GKMHXUGQZXZCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO2/c1-17(2,3)15-6-4-5-14(12-15)11-13-7-9-16(10-8-13)18(19)20/h4-10,12H,11H2,1-3H3.
What are the key properties of 1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene?
1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene has a molecular weight of 269.34 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(4-nitrophenyl)methyl]benzene is sourced from PubChem (CID 163584645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).