2-(N-butyl-5-chloro-2-nitroanilino)ethanol

C12H17ClN2O3 — CID 113316454

IUPAC2-(N-butyl-5-chloro-2-nitroanilino)ethanol
SMILESCCCCN(CCO)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-2-3-6-14(7-8-16)12-9-10(13)4-5-11(12)15(17)18/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyHLANUFLJQOHGSS-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.85
Rot. Bonds7

About 2-(N-butyl-5-chloro-2-nitroanilino)ethanol

2-(N-butyl-5-chloro-2-nitroanilino)ethanol (PubChem CID 113316454) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 2-(N-butyl-5-chloro-2-nitroanilino)ethanol.

Molecular Properties

Compound Name2-(N-butyl-5-chloro-2-nitroanilino)ethanol
PubChem CID113316454
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name2-(N-butyl-5-chloro-2-nitroanilino)ethanol
SMILESCCCCN(CCO)c1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-2-3-6-14(7-8-16)12-9-10(13)4-5-11(12)15(17)18/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyHLANUFLJQOHGSS-UHFFFAOYSA-N
XLogP2.85
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.85
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

2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
N,N-dibutyl-5-chloro-2-nitrobenzenesulfonamide
CID 7574217
ethyl 2-(5-chloro-2-nitro-N-propylanilino)acetate
CID 115472006
2-(N-butyl-2-methyl-5-nitroanilino)ethanol
CID 55091699
2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol
CID 79421462
2-(2-nitro-N-propylanilino)ethanol
CID 61426021
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
2-(5-bromo-N-ethyl-2-nitroanilino)ethanol
CID 65343582
2-[butyl-(6-methyl-3-nitro-2-pyridinyl)amino]ethanol
CID 81136682
methyl 2-[5-chloro-N-(3-methoxypropyl)-2-nitroanilino]acetate
CID 21478602
3-(5-chloro-N-ethyl-2-nitroanilino)-2-methylpropanoic acid
CID 113315920

Frequently Asked Questions

What is the IUPAC name of 2-(N-butyl-5-chloro-2-nitroanilino)ethanol?
The IUPAC name of 2-(N-butyl-5-chloro-2-nitroanilino)ethanol (CID 113316454) is 2-(N-butyl-5-chloro-2-nitroanilino)ethanol.
What is the SMILES notation for 2-(N-butyl-5-chloro-2-nitroanilino)ethanol?
The canonical SMILES for 2-(N-butyl-5-chloro-2-nitroanilino)ethanol is CCCCN(CCO)c1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(N-butyl-5-chloro-2-nitroanilino)ethanol?
The InChIKey is HLANUFLJQOHGSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-2-3-6-14(7-8-16)12-9-10(13)4-5-11(12)15(17)18/h4-5,9,16H,2-3,6-8H2,1H3.
What are the key properties of 2-(N-butyl-5-chloro-2-nitroanilino)ethanol?
2-(N-butyl-5-chloro-2-nitroanilino)ethanol has a molecular weight of 272.73 g/mol, XLogP of 2.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butyl-5-chloro-2-nitroanilino)ethanol is sourced from PubChem (CID 113316454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).