1-methyl-2-nitrobenzene;2-methylpropan-1-amine

C11H18N2O2 — CID 22279203

IUPAC1-methyl-2-nitrobenzene;2-methylpropan-1-amine
SMILESCC(C)CN.Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO2.C4H11N/c1-6-4-2-3-5-7(6)8(9)10;1-4(2)3-5/h2-5H,1H3;4H,3,5H2,1-2H3
InChIKeyREAGCKSAMHEXOX-UHFFFAOYSA-N
MW210.28 g/mol
LogP2.50
Rot. Bonds2

About 1-methyl-2-nitrobenzene;2-methylpropan-1-amine

1-methyl-2-nitrobenzene;2-methylpropan-1-amine (PubChem CID 22279203) has the molecular formula C11H18N2O2 and a molecular weight of 210.28 g/mol. Its IUPAC name is 1-methyl-2-nitrobenzene;2-methylpropan-1-amine.

Molecular Properties

Compound Name1-methyl-2-nitrobenzene;2-methylpropan-1-amine
PubChem CID22279203
Molecular FormulaC11H18N2O2
Molecular Weight210.28 g/mol
Exact Mass210.14
IUPAC Name1-methyl-2-nitrobenzene;2-methylpropan-1-amine
SMILESCC(C)CN.Cc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C7H7NO2.C4H11N/c1-6-4-2-3-5-7(6)8(9)10;1-4(2)3-5/h2-5H,1H3;4H,3,5H2,1-2H3
InChIKeyREAGCKSAMHEXOX-UHFFFAOYSA-N
XLogP2.50
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.28
LogP ≤ 52.50
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

1-methyl-2-nitrobenzene;prop-2-enoic acid
CID 159952950
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4-methyl-2-N-(4-methyl-3-nitrophenyl)pentane-1,2-diamine
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1-methyl-3-nitro-2-phenylbenzene
CID 12733092
(1R)-1-(2-methyl-3-nitrophenyl)ethane-1,2-diamine
CID 66516496
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2-methyl-N-(2-methylbutyl)-6-nitroaniline
CID 115551443
[5-(2-methyl-6-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazol-3-yl]methanamine
CID 115944243
(2S)-4-(2-nitrophenyl)butan-2-amine
CID 93264337
2-ethyl-2-N-(2-methyl-6-nitrophenyl)butane-1,2-diamine
CID 115553875
3-methyl-1-(2-methyl-6-nitrophenyl)butan-2-ol
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1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-nitrobenzene;2-methylpropan-1-amine?
The IUPAC name of 1-methyl-2-nitrobenzene;2-methylpropan-1-amine (CID 22279203) is 1-methyl-2-nitrobenzene;2-methylpropan-1-amine.
What is the SMILES notation for 1-methyl-2-nitrobenzene;2-methylpropan-1-amine?
The canonical SMILES for 1-methyl-2-nitrobenzene;2-methylpropan-1-amine is CC(C)CN.Cc1ccccc1[N+](=O)[O-].
What is the InChIKey of 1-methyl-2-nitrobenzene;2-methylpropan-1-amine?
The InChIKey is REAGCKSAMHEXOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C4H11N/c1-6-4-2-3-5-7(6)8(9)10;1-4(2)3-5/h2-5H,1H3;4H,3,5H2,1-2H3.
What are the key properties of 1-methyl-2-nitrobenzene;2-methylpropan-1-amine?
1-methyl-2-nitrobenzene;2-methylpropan-1-amine has a molecular weight of 210.28 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-nitrobenzene;2-methylpropan-1-amine is sourced from PubChem (CID 22279203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).