2-(N-benzyl-3-chloro-2-nitroanilino)ethanol

C15H15ClN2O3 — CID 104838976

IUPAC2-(N-benzyl-3-chloro-2-nitroanilino)ethanol
SMILESO=[N+]([O-])c1c(Cl)cccc1N(CCO)Cc1ccccc1
InChIInChI=1S/C15H15ClN2O3/c16-13-7-4-8-14(15(13)18(20)21)17(9-10-19)11-12-5-2-1-3-6-12/h1-8,19H,9-11H2
InChIKeyFQQVFJRBLFYJGQ-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.25
Rot. Bonds6

About 2-(N-benzyl-3-chloro-2-nitroanilino)ethanol

2-(N-benzyl-3-chloro-2-nitroanilino)ethanol (PubChem CID 104838976) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is 2-(N-benzyl-3-chloro-2-nitroanilino)ethanol.

Molecular Properties

Compound Name2-(N-benzyl-3-chloro-2-nitroanilino)ethanol
PubChem CID104838976
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Name2-(N-benzyl-3-chloro-2-nitroanilino)ethanol
SMILESO=[N+]([O-])c1c(Cl)cccc1N(CCO)Cc1ccccc1
InChIInChI=1S/C15H15ClN2O3/c16-13-7-4-8-14(15(13)18(20)21)17(9-10-19)11-12-5-2-1-3-6-12/h1-8,19H,9-11H2
InChIKeyFQQVFJRBLFYJGQ-UHFFFAOYSA-N
XLogP3.25
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.25
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'}

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Related Compounds

2-[benzyl-(3-nitro-4-pyridinyl)amino]ethanol
CID 62115116
2-(3-chloro-2-nitro-N-propylanilino)acetic acid
CID 104835130
2-[N-benzyl-2-nitro-4-(trifluoromethyl)anilino]ethanol
CID 122176806
3-[benzyl(2-hydroxyethyl)amino]-2-methylphenol
CID 141277151
2-[benzyl-(3-nitro-2-pyridinyl)amino]ethanol
CID 28848522
2-(N-benzyl-3-fluoro-5-nitroanilino)ethanol
CID 62114771
N'-(3-chloro-2-nitrophenyl)-N'-ethyl-N,N-dimethylpropane-1,3-diamine
CID 102995642
2-[(6-amino-5-nitro-2-pyridinyl)-benzylamino]ethanol
CID 79826901
2-(2-amino-N-benzyl-5-chloroanilino)ethanol
CID 115468874
2-(3-chloro-N-ethyl-2-nitroanilino)-N-methylacetamide
CID 113459274
3-chloro-N-(cyclopropylmethyl)-2-nitro-N-propylaniline
CID 104838880
4-[benzyl(2-hydroxyethyl)amino]-3-chlorobenzonitrile
CID 63092619

Frequently Asked Questions

What is the IUPAC name of 2-(N-benzyl-3-chloro-2-nitroanilino)ethanol?
The IUPAC name of 2-(N-benzyl-3-chloro-2-nitroanilino)ethanol (CID 104838976) is 2-(N-benzyl-3-chloro-2-nitroanilino)ethanol.
What is the SMILES notation for 2-(N-benzyl-3-chloro-2-nitroanilino)ethanol?
The canonical SMILES for 2-(N-benzyl-3-chloro-2-nitroanilino)ethanol is O=[N+]([O-])c1c(Cl)cccc1N(CCO)Cc1ccccc1.
What is the InChIKey of 2-(N-benzyl-3-chloro-2-nitroanilino)ethanol?
The InChIKey is FQQVFJRBLFYJGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c16-13-7-4-8-14(15(13)18(20)21)17(9-10-19)11-12-5-2-1-3-6-12/h1-8,19H,9-11H2.
What are the key properties of 2-(N-benzyl-3-chloro-2-nitroanilino)ethanol?
2-(N-benzyl-3-chloro-2-nitroanilino)ethanol has a molecular weight of 306.75 g/mol, XLogP of 3.25, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N-benzyl-3-chloro-2-nitroanilino)ethanol is sourced from PubChem (CID 104838976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).