2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol

C12H17ClN2O3 — CID 79421462

IUPAC2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol
SMILESCCCN(CCO)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-2-5-14(6-7-16)9-10-8-11(13)3-4-12(10)15(17)18/h3-4,8,16H,2,5-7,9H2,1H3
InChIKeyNLFCZAAETHYVIL-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.45
Rot. Bonds7

About 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol

2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol (PubChem CID 79421462) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol.

Molecular Properties

Compound Name2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol
PubChem CID79421462
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol
SMILESCCCN(CCO)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H17ClN2O3/c1-2-5-14(6-7-16)9-10-8-11(13)3-4-12(10)15(17)18/h3-4,8,16H,2,5-7,9H2,1H3
InChIKeyNLFCZAAETHYVIL-UHFFFAOYSA-N
XLogP2.45
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 ≤ 52.45
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

ethyl 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]acetate
CID 79423369
2-[(4-chloro-2-nitrophenyl)methyl-propylamino]acetonitrile
CID 62101935
4-chloro-2-[(dipropylamino)methyl]phenol
CID 82977690
2-[(5-chloro-2-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 79580074
N'-[(5-chloro-2-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 79580674
3-[(5-chloro-2-nitrophenyl)methyl-(2-methoxyethyl)amino]propanenitrile
CID 79421546
2-(N-butyl-5-chloro-2-nitroanilino)ethanol
CID 113316454
2-[[2-(methylamino)-5-nitrophenyl]methyl-propylamino]ethanol
CID 55046082
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]acetic acid
CID 79580061
5-chloro-N-methyl-2-nitro-N-propylbenzamide
CID 43271301
2-[(3-nitrophenyl)methyl-propylamino]ethanol
CID 30981311
2-[(5-chloro-2-nitrophenyl)methyl-methylamino]butanoic acid
CID 79580670

Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol?
The IUPAC name of 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol (CID 79421462) is 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol.
What is the SMILES notation for 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol?
The canonical SMILES for 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol is CCCN(CCO)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol?
The InChIKey is NLFCZAAETHYVIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-2-5-14(6-7-16)9-10-8-11(13)3-4-12(10)15(17)18/h3-4,8,16H,2,5-7,9H2,1H3.
What are the key properties of 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol?
2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol has a molecular weight of 272.73 g/mol, XLogP of 2.45, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-2-nitrophenyl)methyl-propylamino]ethanol is sourced from PubChem (CID 79421462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).