2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol

C11H15ClN2O3 — CID 62021414

IUPAC2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
SMILESCCN(CCO)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O3/c1-2-13(5-6-15)8-9-3-4-10(14(16)17)7-11(9)12/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyISMJYLWAPDETQK-UHFFFAOYSA-N
MW258.70 g/mol
LogP2.06
Rot. Bonds6

About 2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol

2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol (PubChem CID 62021414) has the molecular formula C11H15ClN2O3 and a molecular weight of 258.70 g/mol. Its IUPAC name is 2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol.

Molecular Properties

Compound Name2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
PubChem CID62021414
Molecular FormulaC11H15ClN2O3
Molecular Weight258.70 g/mol
Exact Mass258.08
IUPAC Name2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol
SMILESCCN(CCO)Cc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H15ClN2O3/c1-2-13(5-6-15)8-9-3-4-10(14(16)17)7-11(9)12/h3-4,7,15H,2,5-6,8H2,1H3
InChIKeyISMJYLWAPDETQK-UHFFFAOYSA-N
XLogP2.06
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.70
LogP ≤ 52.06
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-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
CID 115666095
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
3-[(2-chloro-4-nitrophenyl)methyl-ethylamino]butanoic acid
CID 62827100
2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082
1-(2-chloro-4-nitrophenyl)-3-methylbutan-2-one
CID 63199228
2-(diethylaminomethyl)-5-nitrobenzoic acid
CID 165390204
N-[(2-chloro-5-nitrophenyl)methyl]-N,2-diethylbutan-1-amine
CID 63479699
ethyl 2-[(2-chloro-4-nitrophenyl)methyl-prop-2-enylamino]acetate
CID 115539172
N-[(2-chloro-4-nitrophenyl)methyl]-N'-ethyl-N'-methylethane-1,2-diamine
CID 62636775
2-[(2-chloro-4-nitrophenyl)methyl-prop-2-ynylamino]acetic acid
CID 79283516
methyl 4-[(2-chloro-4-nitrophenyl)methyl-methylamino]butanoate
CID 62011907
2-[(2,4-dichlorophenyl)methyl-(2-hydroxyethyl)amino]ethanol
CID 35268423

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol?
The IUPAC name of 2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol (CID 62021414) is 2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol.
What is the SMILES notation for 2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol?
The canonical SMILES for 2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol is CCN(CCO)Cc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol?
The InChIKey is ISMJYLWAPDETQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O3/c1-2-13(5-6-15)8-9-3-4-10(14(16)17)7-11(9)12/h3-4,7,15H,2,5-6,8H2,1H3.
What are the key properties of 2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol?
2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol has a molecular weight of 258.70 g/mol, XLogP of 2.06, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-4-nitrophenyl)methyl-ethylamino]ethanol is sourced from PubChem (CID 62021414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).