N-[(4-tert-butylphenyl)methyl]-3-nitroaniline

C17H20N2O2 — CID 43425281

IUPACN-[(4-tert-butylphenyl)methyl]-3-nitroaniline
SMILESCC(C)(C)c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H20N2O2/c1-17(2,3)14-9-7-13(8-10-14)12-18-15-5-4-6-16(11-15)19(20)21/h4-11,18H,12H2,1-3H3
InChIKeyBYFPMLXQRCFWAY-UHFFFAOYSA-N
MW284.36 g/mol
LogP4.50
Rot. Bonds4

About N-[(4-tert-butylphenyl)methyl]-3-nitroaniline

N-[(4-tert-butylphenyl)methyl]-3-nitroaniline (PubChem CID 43425281) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[(4-tert-butylphenyl)methyl]-3-nitroaniline.

Molecular Properties

Compound NameN-[(4-tert-butylphenyl)methyl]-3-nitroaniline
PubChem CID43425281
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC NameN-[(4-tert-butylphenyl)methyl]-3-nitroaniline
SMILESCC(C)(C)c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C17H20N2O2/c1-17(2,3)14-9-7-13(8-10-14)12-18-15-5-4-6-16(11-15)19(20)21/h4-11,18H,12H2,1-3H3
InChIKeyBYFPMLXQRCFWAY-UHFFFAOYSA-N
XLogP4.50
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 54.50
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-nitro-N-[(4-nitrophenyl)methyl]aniline
CID 9274128
N-[(3,4-difluorophenyl)methyl]-3-nitroaniline
CID 43425288
3-nitro-N-(thiophen-3-ylmethyl)aniline
CID 43717961
2-[4-[(3-nitroanilino)methyl]phenyl]prop-2-enamide
CID 22478688
[3-[(3-nitrophenyl)methylamino]phenyl]methanol
CID 43231446
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
N-[(2-methyl-3-nitrophenyl)methyl]-3-nitroaniline
CID 103696951
1-(3-nitroanilino)propan-2-one
CID 141021170
N-[(4,5-dimethylthiophen-2-yl)methyl]-3-nitroaniline
CID 65245480
N-[(3-methylfuran-2-yl)methyl]-3-nitroaniline
CID 115884754
3,4-dimethoxy-N-[(3-nitrophenyl)methyl]aniline
CID 28575174
[3-[(3-nitrophenyl)methylamino]phenyl]carbamic acid
CID 66880539

Frequently Asked Questions

What is the IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-nitroaniline?
The IUPAC name of N-[(4-tert-butylphenyl)methyl]-3-nitroaniline (CID 43425281) is N-[(4-tert-butylphenyl)methyl]-3-nitroaniline.
What is the SMILES notation for N-[(4-tert-butylphenyl)methyl]-3-nitroaniline?
The canonical SMILES for N-[(4-tert-butylphenyl)methyl]-3-nitroaniline is CC(C)(C)c1ccc(CNc2cccc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[(4-tert-butylphenyl)methyl]-3-nitroaniline?
The InChIKey is BYFPMLXQRCFWAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-17(2,3)14-9-7-13(8-10-14)12-18-15-5-4-6-16(11-15)19(20)21/h4-11,18H,12H2,1-3H3.
What are the key properties of N-[(4-tert-butylphenyl)methyl]-3-nitroaniline?
N-[(4-tert-butylphenyl)methyl]-3-nitroaniline has a molecular weight of 284.36 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-tert-butylphenyl)methyl]-3-nitroaniline is sourced from PubChem (CID 43425281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).