2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol

C12H18N2O3 — CID 113484873

IUPAC2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol
SMILESCc1c(NC(C)C(C)CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-8(7-15)10(3)13-11-5-4-6-12(9(11)2)14(16)17/h4-6,8,10,13,15H,7H2,1-3H3
InChIKeyBPBONJJVHZWYEX-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.33
Rot. Bonds5

About 2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol

2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol (PubChem CID 113484873) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol.

Molecular Properties

Compound Name2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol
PubChem CID113484873
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol
SMILESCc1c(NC(C)C(C)CO)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H18N2O3/c1-8(7-15)10(3)13-11-5-4-6-12(9(11)2)14(16)17/h4-6,8,10,13,15H,7H2,1-3H3
InChIKeyBPBONJJVHZWYEX-UHFFFAOYSA-N
XLogP2.33
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.33
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'}

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Related Compounds

4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol
CID 63076058
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222
3-(4-chloro-2-nitroanilino)-2-methylbutan-1-ol
CID 113240538
3-(5-fluoro-2-nitroanilino)-2-methylbutan-1-ol
CID 113484866
2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719701
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline
CID 43719674
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
2-methyl-N-(2-methyl-3-methylsulfanylpropyl)-3-nitroaniline
CID 63967034
N-ethyl-2-methyl-3-nitroaniline
CID 43425875
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719641
3-[(2-chloro-6-nitrophenyl)methylamino]-2-methylbutan-1-ol
CID 113484804

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol?
The IUPAC name of 2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol (CID 113484873) is 2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol.
What is the SMILES notation for 2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol?
The canonical SMILES for 2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol is Cc1c(NC(C)C(C)CO)cccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol?
The InChIKey is BPBONJJVHZWYEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-8(7-15)10(3)13-11-5-4-6-12(9(11)2)14(16)17/h4-6,8,10,13,15H,7H2,1-3H3.
What are the key properties of 2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol?
2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol has a molecular weight of 238.29 g/mol, XLogP of 2.33, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol is sourced from PubChem (CID 113484873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).