1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide

C79H96N2O4 — CID 157450521

IUPAC1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide
SMILESCC(=O)Nc1ccc(C(C)C)cc1.CC(C)c1c(O)ccc2ccccc12.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1[N+](=O)[O-].Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C13H14O.2C13H14.C11H15NO.2C10H14.C9H11NO2/c1-9(2)13-11-6-4-3-5-10(11)7-8-12(13)14;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-5-3-4-6-9(8)10(11)12/h3-9,14H,1-2H3;2*3-10H,1-2H3;4-8H,1-3H3,(H,12,13);2*4-8H,1-3H3;3-7H,1-2H3
InChIKeyBSTAWOFNQQVFLV-UHFFFAOYSA-N
MW1137.65 g/mol
LogP23.32
Rot. Bonds9

About 1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide

1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide (PubChem CID 157450521) has the molecular formula C79H96N2O4 and a molecular weight of 1137.65 g/mol. Its IUPAC name is 1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide.

Molecular Properties

Compound Name1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide
PubChem CID157450521
Molecular FormulaC79H96N2O4
Molecular Weight1137.65 g/mol
Exact Mass1136.74
IUPAC Name1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide
SMILESCC(=O)Nc1ccc(C(C)C)cc1.CC(C)c1c(O)ccc2ccccc12.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1[N+](=O)[O-].Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1
InChIInChI=1S/C13H14O.2C13H14.C11H15NO.2C10H14.C9H11NO2/c1-9(2)13-11-6-4-3-5-10(11)7-8-12(13)14;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-5-3-4-6-9(8)10(11)12/h3-9,14H,1-2H3;2*3-10H,1-2H3;4-8H,1-3H3,(H,12,13);2*4-8H,1-3H3;3-7H,1-2H3
InChIKeyBSTAWOFNQQVFLV-UHFFFAOYSA-N
XLogP23.32
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms85
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001137.65
LogP ≤ 523.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide with MolForge

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Related Compounds

N-(8-nitronaphthalen-2-yl)acetamide
CID 615480
N-[(2-hydroxynaphthalen-1-yl)-(4-methylphenyl)methyl]acetamide
CID 2876968
1-[(1R)-1-naphthalen-1-ylethyl]-3-(8-nitronaphthalen-2-yl)urea
CID 56990515
1-propan-2-ylanthracene;2-propan-2-ylanthracene;9-propan-2-ylanthracene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene
CID 160911611
carbanide;cumene;ethane;methane;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;tris(yttrium)
CID 158874697
N-(5-nitronaphthalen-2-yl)acetamide
CID 825939
4-methyl-2-[(1S)-1-naphthalen-2-yl-2-nitroethyl]phenol
CID 132503468
N-(2-nitro-6-propan-2-ylphenyl)acetamide
CID 45074590
[(1R)-1-naphthalen-2-ylethyl] N-(2-nitrophenyl)carbamate
CID 165402895
4-[(4-hydroxy-3-nitrophenyl)sulfonylamino]-N-(1-naphthalen-2-ylethyl)benzamide
CID 16961056
N-(4-methylphenyl)-2-[[(1R)-1-naphthalen-1-ylethyl]amino]acetamide
CID 9396986
ethane;bis(1-methyl-3-propan-2-ylbenzene);bis(1-methyl-4-propan-2-ylbenzene)
CID 158672688

Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide?
The IUPAC name of 1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide (CID 157450521) is 1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide.
What is the SMILES notation for 1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide?
The canonical SMILES for 1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide is CC(=O)Nc1ccc(C(C)C)cc1.CC(C)c1c(O)ccc2ccccc12.CC(C)c1ccc2ccccc2c1.CC(C)c1cccc2ccccc12.CC(C)c1ccccc1[N+](=O)[O-].Cc1ccc(C(C)C)cc1.Cc1cccc(C(C)C)c1.
What is the InChIKey of 1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide?
The InChIKey is BSTAWOFNQQVFLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14O.2C13H14.C11H15NO.2C10H14.C9H11NO2/c1-9(2)13-11-6-4-3-5-10(11)7-8-12(13)14;1-10(2)12-9-5-7-11-6-3-4-8-13(11)12;1-10(2)12-8-7-11-5-3-4-6-13(11)9-12;1-8(2)10-4-6-11(7-5-10)12-9(3)13;1-8(2)10-6-4-9(3)5-7-10;1-8(2)10-6-4-5-9(3)7-10;1-7(2)8-5-3-4-6-9(8)10(11)12/h3-9,14H,1-2H3;2*3-10H,1-2H3;4-8H,1-3H3,(H,12,13);2*4-8H,1-3H3;3-7H,1-2H3.
What are the key properties of 1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide?
1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide has a molecular weight of 1137.65 g/mol, XLogP of 23.32, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-propan-2-ylbenzene;1-methyl-4-propan-2-ylbenzene;1-nitro-2-propan-2-ylbenzene;1-propan-2-ylnaphthalene;2-propan-2-ylnaphthalene;1-propan-2-ylnaphthalen-2-ol;N-(4-propan-2-ylphenyl)acetamide is sourced from PubChem (CID 157450521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).