2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol

C13H18N2O3 — CID 102675216

IUPAC2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol
SMILESCc1cc(N(CCO)C2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10-9-12(5-6-13(10)15(17)18)14(7-8-16)11-3-2-4-11/h5-6,9,11,16H,2-4,7-8H2,1H3
InChIKeyPCOMXFGWYDTNJN-UHFFFAOYSA-N
MW250.30 g/mol
LogP2.25
Rot. Bonds5

About 2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol

2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol (PubChem CID 102675216) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol.

Molecular Properties

Compound Name2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol
PubChem CID102675216
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol
SMILESCc1cc(N(CCO)C2CCC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H18N2O3/c1-10-9-12(5-6-13(10)15(17)18)14(7-8-16)11-3-2-4-11/h5-6,9,11,16H,2-4,7-8H2,1H3
InChIKeyPCOMXFGWYDTNJN-UHFFFAOYSA-N
XLogP2.25
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
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 2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(3-amino-N-cyclopentyl-4-nitroanilino)ethanol
CID 106751554
5-[cyclobutyl(2-hydroxyethyl)amino]-2-nitrobenzoic acid
CID 102863201
4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79112418
N-ethyl-N-(3-methyl-4-nitrophenyl)azetidin-3-amine
CID 66182840
2-(4-bromo-N-cyclobutyl-2-nitroanilino)ethanol
CID 102675210
2-(N-cyclobutyl-4-methylsulfonyl-2-nitroanilino)ethanol
CID 102675195
2-[N-cyclohexyl-3-methyl-4-(methylaminomethyl)anilino]ethanol
CID 62130646
4-[cyclohexyl(2-hydroxyethyl)amino]-2-methylbenzenecarbothioamide
CID 81277043
2-[cyclobutyl-(3-methyl-5-nitro-2-pyridinyl)amino]ethanol
CID 102869000
2-[cyclohexyl-(6-nitro-3-pyridinyl)amino]ethanol
CID 62543247
2-(3-amino-N-cyclohexyl-5-nitroanilino)ethanol
CID 80811348
2-(N-cyclobutyl-3-ethoxy-5-nitroanilino)ethanol
CID 102869080

Frequently Asked Questions

What is the IUPAC name of 2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol?
The IUPAC name of 2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol (CID 102675216) is 2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol.
What is the SMILES notation for 2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol?
The canonical SMILES for 2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol is Cc1cc(N(CCO)C2CCC2)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol?
The InChIKey is PCOMXFGWYDTNJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-10-9-12(5-6-13(10)15(17)18)14(7-8-16)11-3-2-4-11/h5-6,9,11,16H,2-4,7-8H2,1H3.
What are the key properties of 2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol?
2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol has a molecular weight of 250.30 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-cyclobutyl-3-methyl-4-nitroanilino)ethanol is sourced from PubChem (CID 102675216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).