1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline

C32H36N2O2 — CID 158941900

IUPAC1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline
SMILESCC(C)c1ccccc1Cc1ccccc1N.CC(C)c1ccccc1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17NO2.C16H19N/c1-12(2)15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17(18)19;1-12(2)15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3;3-10,12H,11,17H2,1-2H3
InChIKeyJKIWPWZQNRIWNI-UHFFFAOYSA-N
MW480.65 g/mol
LogP8.29
Rot. Bonds7

About 1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline

1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline (PubChem CID 158941900) has the molecular formula C32H36N2O2 and a molecular weight of 480.65 g/mol. Its IUPAC name is 1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline.

Molecular Properties

Compound Name1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline
PubChem CID158941900
Molecular FormulaC32H36N2O2
Molecular Weight480.65 g/mol
Exact Mass480.28
IUPAC Name1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline
SMILESCC(C)c1ccccc1Cc1ccccc1N.CC(C)c1ccccc1Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H17NO2.C16H19N/c1-12(2)15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17(18)19;1-12(2)15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3;3-10,12H,11,17H2,1-2H3
InChIKeyJKIWPWZQNRIWNI-UHFFFAOYSA-N
XLogP8.29
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.65
LogP ≤ 58.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

potassium;1-fluoro-2-nitrobenzene;1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-propan-2-ylaniline;fluoride
CID 160611815
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CID 15068594
2-[(2-nitrophenyl)methyl]phenol
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(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
1,3-bis(2-methylpropyl)-2-[(2-nitrophenyl)methyl]benzene
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1-[2-[2-(2-nitrophenyl)ethoxy]phenyl]ethanol
CID 63062121
1,2-bis(2-nitrophenyl)ethanamine
CID 145318541
(2R)-2-amino-N-[(2-nitrophenyl)methyl]propanamide
CID 78979257
2-nitroaniline;dihydrochloride
CID 69408891
2-nitroaniline;sulfane
CID 175331446
O-[(2-nitrophenyl)methyl]hydroxylamine
CID 2763494
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542

Frequently Asked Questions

What is the IUPAC name of 1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline?
The IUPAC name of 1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline (CID 158941900) is 1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline.
What is the SMILES notation for 1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline?
The canonical SMILES for 1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline is CC(C)c1ccccc1Cc1ccccc1N.CC(C)c1ccccc1Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline?
The InChIKey is JKIWPWZQNRIWNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17NO2.C16H19N/c1-12(2)15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17(18)19;1-12(2)15-9-5-3-7-13(15)11-14-8-4-6-10-16(14)17/h3-10,12H,11H2,1-2H3;3-10,12H,11,17H2,1-2H3.
What are the key properties of 1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline?
1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline has a molecular weight of 480.65 g/mol, XLogP of 8.29, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-nitrophenyl)methyl]-2-propan-2-ylbenzene;2-[(2-propan-2-ylphenyl)methyl]aniline is sourced from PubChem (CID 158941900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).