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

C13H20N2O3 — CID 55091699

IUPAC2-(N-butyl-2-methyl-5-nitroanilino)ethanol
SMILESCCCCN(CCO)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H20N2O3/c1-3-4-7-14(8-9-16)13-10-12(15(17)18)6-5-11(13)2/h5-6,10,16H,3-4,7-9H2,1-2H3
InChIKeyNKSVNRKVEGOVHX-UHFFFAOYSA-N
MW252.31 g/mol
LogP2.50
Rot. Bonds7

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

2-(N-butyl-2-methyl-5-nitroanilino)ethanol (PubChem CID 55091699) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is 2-(N-butyl-2-methyl-5-nitroanilino)ethanol.

Molecular Properties

Compound Name2-(N-butyl-2-methyl-5-nitroanilino)ethanol
PubChem CID55091699
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name2-(N-butyl-2-methyl-5-nitroanilino)ethanol
SMILESCCCCN(CCO)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C13H20N2O3/c1-3-4-7-14(8-9-16)13-10-12(15(17)18)6-5-11(13)2/h5-6,10,16H,3-4,7-9H2,1-2H3
InChIKeyNKSVNRKVEGOVHX-UHFFFAOYSA-N
XLogP2.50
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 52.50
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-[N-(2-carboxyethyl)-2-methyl-5-nitroanilino]propanoic acid
CID 82319419
N,N-dibutyl-2,4-dinitroaniline
CID 15758071
2-(2,4-dinitro-N-propylanilino)ethanol
CID 61425574
2-[N-(2-hydroxyethyl)-2-methoxy-5-nitroanilino]ethanol
CID 4640416
[2-[butyl(ethyl)amino]-5-nitrophenyl]methanol
CID 28963508
N,N-dihydroxy-2-methyl-5-nitroaniline
CID 87329382
N,N-dibutyl-2-(chloromethyl)-4-nitroaniline
CID 28983405
2-(4-bromo-N-butyl-2-nitroanilino)ethanol
CID 61448290
2-(N-butyl-5-chloro-2-nitroanilino)ethanol
CID 113316454
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
2-[N-[2-(dimethylamino)ethyl]-2-methyl-5-nitroanilino]acetic acid
CID 107424872
[2-(dipropylamino)-5-nitrophenyl]methanol
CID 28963458

Frequently Asked Questions

What is the IUPAC name of 2-(N-butyl-2-methyl-5-nitroanilino)ethanol?
The IUPAC name of 2-(N-butyl-2-methyl-5-nitroanilino)ethanol (CID 55091699) is 2-(N-butyl-2-methyl-5-nitroanilino)ethanol.
What is the SMILES notation for 2-(N-butyl-2-methyl-5-nitroanilino)ethanol?
The canonical SMILES for 2-(N-butyl-2-methyl-5-nitroanilino)ethanol is CCCCN(CCO)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-(N-butyl-2-methyl-5-nitroanilino)ethanol?
The InChIKey is NKSVNRKVEGOVHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-4-7-14(8-9-16)13-10-12(15(17)18)6-5-11(13)2/h5-6,10,16H,3-4,7-9H2,1-2H3.
What are the key properties of 2-(N-butyl-2-methyl-5-nitroanilino)ethanol?
2-(N-butyl-2-methyl-5-nitroanilino)ethanol has a molecular weight of 252.31 g/mol, XLogP of 2.50, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-butyl-2-methyl-5-nitroanilino)ethanol is sourced from PubChem (CID 55091699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).