2-[1-(2-methyl-3-nitroanilino)ethyl]phenol

C15H16N2O3 — CID 43719701

IUPAC2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
SMILESCc1c(NC(C)c2ccccc2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-10-13(7-5-8-14(10)17(19)20)16-11(2)12-6-3-4-9-15(12)18/h3-9,11,16,18H,1-2H3
InChIKeySVBMIEMQEQLFPF-UHFFFAOYSA-N
MW272.30 g/mol
LogP3.78
Rot. Bonds4

About 2-[1-(2-methyl-3-nitroanilino)ethyl]phenol

2-[1-(2-methyl-3-nitroanilino)ethyl]phenol (PubChem CID 43719701) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is 2-[1-(2-methyl-3-nitroanilino)ethyl]phenol.

Molecular Properties

Compound Name2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
PubChem CID43719701
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
SMILESCc1c(NC(C)c2ccccc2O)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H16N2O3/c1-10-13(7-5-8-14(10)17(19)20)16-11(2)12-6-3-4-9-15(12)18/h3-9,11,16,18H,1-2H3
InChIKeySVBMIEMQEQLFPF-UHFFFAOYSA-N
XLogP3.78
TPSA75.40 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', '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

5-methyl-2-[1-(2-methyl-3-nitroanilino)ethyl]phenol
CID 43719554
4-[1-(2-methyl-3-nitroanilino)ethyl]benzene-1,3-diol
CID 43719688
N-[1-(3,4-difluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719632
N-[1-(5-bromo-2-fluorophenyl)ethyl]-2-methyl-3-nitroaniline
CID 82963677
N-[1-(3,4-dimethylphenyl)ethyl]-2-methyl-3-nitroaniline
CID 43719641
2-methyl-3-(2-methyl-3-nitroanilino)butan-1-ol
CID 113484873
2-[1-(2-nitrophenyl)ethylamino]benzoic acid
CID 43139514
N-(2-methyl-3-nitrophenyl)hydroxylamine
CID 5489549
4-methyl-2-(2-methyl-3-nitroanilino)pentan-1-ol
CID 63076058
2-methyl-3-nitro-N-(4-phenylbutan-2-yl)aniline
CID 43719674
(2-methyl-3-nitrophenyl)urea
CID 22416531
1-(2-methyl-3-nitroanilino)propan-2-ol
CID 63076222

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-methyl-3-nitroanilino)ethyl]phenol?
The IUPAC name of 2-[1-(2-methyl-3-nitroanilino)ethyl]phenol (CID 43719701) is 2-[1-(2-methyl-3-nitroanilino)ethyl]phenol.
What is the SMILES notation for 2-[1-(2-methyl-3-nitroanilino)ethyl]phenol?
The canonical SMILES for 2-[1-(2-methyl-3-nitroanilino)ethyl]phenol is Cc1c(NC(C)c2ccccc2O)cccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(2-methyl-3-nitroanilino)ethyl]phenol?
The InChIKey is SVBMIEMQEQLFPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-10-13(7-5-8-14(10)17(19)20)16-11(2)12-6-3-4-9-15(12)18/h3-9,11,16,18H,1-2H3.
What are the key properties of 2-[1-(2-methyl-3-nitroanilino)ethyl]phenol?
2-[1-(2-methyl-3-nitroanilino)ethyl]phenol has a molecular weight of 272.30 g/mol, XLogP of 3.78, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-methyl-3-nitroanilino)ethyl]phenol is sourced from PubChem (CID 43719701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).