2-(4-bromo-N-butyl-2-nitroanilino)ethanol

C12H17BrN2O3 — CID 61448290

IUPAC2-(4-bromo-N-butyl-2-nitroanilino)ethanol
SMILESCCCCN(CCO)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-2-3-6-14(7-8-16)11-5-4-10(13)9-12(11)15(17)18/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyRODPKRTVXXILQP-UHFFFAOYSA-N
MW317.18 g/mol
LogP2.96
Rot. Bonds7

About 2-(4-bromo-N-butyl-2-nitroanilino)ethanol

2-(4-bromo-N-butyl-2-nitroanilino)ethanol (PubChem CID 61448290) has the molecular formula C12H17BrN2O3 and a molecular weight of 317.18 g/mol. Its IUPAC name is 2-(4-bromo-N-butyl-2-nitroanilino)ethanol.

Molecular Properties

Compound Name2-(4-bromo-N-butyl-2-nitroanilino)ethanol
PubChem CID61448290
Molecular FormulaC12H17BrN2O3
Molecular Weight317.18 g/mol
Exact Mass316.04
IUPAC Name2-(4-bromo-N-butyl-2-nitroanilino)ethanol
SMILESCCCCN(CCO)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C12H17BrN2O3/c1-2-3-6-14(7-8-16)11-5-4-10(13)9-12(11)15(17)18/h4-5,9,16H,2-3,6-8H2,1H3
InChIKeyRODPKRTVXXILQP-UHFFFAOYSA-N
XLogP2.96
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.18
LogP ≤ 52.96
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-(2-methoxyethyl)-2-nitroanilino]ethanol
CID 115672573
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
[4-(dibutylamino)-3-nitrophenyl]methanol
CID 28983399
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
2-(5-bromo-N-ethyl-2-nitroanilino)ethanol
CID 65343582
2-(N-butyl-5-chloro-2-nitroanilino)ethanol
CID 113316454
4-bromo-N,N-bis(2-methoxyethyl)-2-nitroaniline
CID 60647488
N,N-dibutyl-4-(chloromethyl)-2-nitroaniline
CID 28983406
2-(4-methylsulfonyl-2-nitro-N-propylanilino)ethanol
CID 61426082
ethyl 2-(4-bromo-2-nitro-N-propylanilino)acetate
CID 62006269
2-(N-butyl-2-methyl-5-nitroanilino)ethanol
CID 55091699

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-N-butyl-2-nitroanilino)ethanol?
The IUPAC name of 2-(4-bromo-N-butyl-2-nitroanilino)ethanol (CID 61448290) is 2-(4-bromo-N-butyl-2-nitroanilino)ethanol.
What is the SMILES notation for 2-(4-bromo-N-butyl-2-nitroanilino)ethanol?
The canonical SMILES for 2-(4-bromo-N-butyl-2-nitroanilino)ethanol is CCCCN(CCO)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-bromo-N-butyl-2-nitroanilino)ethanol?
The InChIKey is RODPKRTVXXILQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O3/c1-2-3-6-14(7-8-16)11-5-4-10(13)9-12(11)15(17)18/h4-5,9,16H,2-3,6-8H2,1H3.
What are the key properties of 2-(4-bromo-N-butyl-2-nitroanilino)ethanol?
2-(4-bromo-N-butyl-2-nitroanilino)ethanol has a molecular weight of 317.18 g/mol, XLogP of 2.96, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-N-butyl-2-nitroanilino)ethanol is sourced from PubChem (CID 61448290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).