2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol

C14H22N2O3 — CID 63077643

IUPAC2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol
SMILESCCC(CC)N(CCO)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H22N2O3/c1-4-12(5-2)15(9-10-17)13-7-6-8-14(11(13)3)16(18)19/h6-8,12,17H,4-5,9-10H2,1-3H3
InChIKeyRTUUMZFCCPGWRM-UHFFFAOYSA-N
MW266.34 g/mol
LogP2.89
Rot. Bonds7

About 2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol

2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol (PubChem CID 63077643) has the molecular formula C14H22N2O3 and a molecular weight of 266.34 g/mol. Its IUPAC name is 2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol.

Molecular Properties

Compound Name2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol
PubChem CID63077643
Molecular FormulaC14H22N2O3
Molecular Weight266.34 g/mol
Exact Mass266.16
IUPAC Name2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol
SMILESCCC(CC)N(CCO)c1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C14H22N2O3/c1-4-12(5-2)15(9-10-17)13-7-6-8-14(11(13)3)16(18)19/h6-8,12,17H,4-5,9-10H2,1-3H3
InChIKeyRTUUMZFCCPGWRM-UHFFFAOYSA-N
XLogP2.89
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.34
LogP ≤ 52.89
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'}

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Related Compounds

3-[2-hydroxyethyl(pentan-3-yl)amino]-4-nitrobenzoic acid
CID 82770063
2-(4-chloro-5-fluoro-2-nitro-N-pentan-3-ylanilino)ethanol
CID 66079383
2-(3-amino-4-nitro-N-pentan-3-ylanilino)ethanol
CID 106751588
methyl 2-(2-methyl-3-nitro-N-propan-2-ylanilino)acetate
CID 55146227
5-[2-hydroxyethyl(pentan-3-yl)amino]-2-nitrobenzonitrile
CID 115500613
2-[2-hydroxyethyl(pentan-3-yl)amino]benzaldehyde
CID 54994145
2-(2-nitro-N-propylanilino)ethanol
CID 61426021
2-chloro-N-(2-hydroxyethyl)-3-nitro-N-pentan-3-ylbenzamide
CID 115931134
2-[2-hydroxyethyl(pentan-3-yl)amino]benzenesulfonamide
CID 54998715
ethyl 2-amino-3-[2-hydroxyethyl(pentan-3-yl)amino]benzoate
CID 115545495
2-[N-(2,2-dimethylpropyl)-2-nitroanilino]ethanol
CID 71845215
2-(N-ethyl-2-methyl-6-nitroanilino)ethanol
CID 115553982

Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol?
The IUPAC name of 2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol (CID 63077643) is 2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol.
What is the SMILES notation for 2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol?
The canonical SMILES for 2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol is CCC(CC)N(CCO)c1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol?
The InChIKey is RTUUMZFCCPGWRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O3/c1-4-12(5-2)15(9-10-17)13-7-6-8-14(11(13)3)16(18)19/h6-8,12,17H,4-5,9-10H2,1-3H3.
What are the key properties of 2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol?
2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol has a molecular weight of 266.34 g/mol, XLogP of 2.89, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-nitro-N-pentan-3-ylanilino)ethanol is sourced from PubChem (CID 63077643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).