2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride

C12H18ClN2O5- — CID 53347640

IUPAC2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
SMILESCOc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C12H18N2O5.ClH/c1-19-12-3-2-10(8-11(12)14(17)18)9-13(4-6-15)5-7-16;/h2-3,8,15-16H,4-7,9H2,1H3;1H/p-1
InChIKeyOFIBISYBGYZHGJ-UHFFFAOYSA-M
MW305.74 g/mol
LogP-2.61
Rot. Bonds8

About 2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride

2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride (PubChem CID 53347640) has the molecular formula C12H18ClN2O5- and a molecular weight of 305.74 g/mol. Its IUPAC name is 2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride.

Molecular Properties

Compound Name2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
PubChem CID53347640
Molecular FormulaC12H18ClN2O5-
Molecular Weight305.74 g/mol
Exact Mass305.09
IUPAC Name2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride
SMILESCOc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C12H18N2O5.ClH/c1-19-12-3-2-10(8-11(12)14(17)18)9-13(4-6-15)5-7-16;/h2-3,8,15-16H,4-7,9H2,1H3;1H/p-1
InChIKeyOFIBISYBGYZHGJ-UHFFFAOYSA-M
XLogP-2.61
TPSA96.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.74
LogP ≤ 5-2.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-chloro-N-(2-chloroethyl)-N-[(4-methoxy-3-nitrophenyl)methyl]ethanamine;hydrochloride
CID 12642797
methyl 3-[(4-methoxy-3-nitrophenyl)methyl-methylamino]propanoate
CID 62011082
N'-[(4-methoxy-3-nitrophenyl)methyl]-N'-methylethane-1,2-diamine
CID 55103758
3-[ethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]propanenitrile
CID 54993014
N'-[(4-fluorophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]ethane-1,2-diamine
CID 23912116
2-[(4-methoxy-3-nitrophenyl)methyl-propylamino]-N-propylacetamide
CID 87015074
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
4-(2-chloroethyl)-1-methoxy-2-nitrobenzene
CID 19438355
(4-methoxy-3-nitrophenyl)methanesulfinic acid
CID 165455240
N'-[(4-bromophenyl)methyl]-N'-[(4-methoxy-3-nitrophenyl)methyl]-2,2-dimethylpropane-1,3-diamine
CID 23766334
2-[2-hydroxyethyl-[(3-nitrophenyl)methyl]amino]ethanol
CID 23180222
methyl 3-(4-methoxy-3-nitrophenyl)-2-oxopropanoate
CID 96827543

Frequently Asked Questions

What is the IUPAC name of 2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride?
The IUPAC name of 2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride (CID 53347640) is 2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride.
What is the SMILES notation for 2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride?
The canonical SMILES for 2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride is COc1ccc(CN(CCO)CCO)cc1[N+](=O)[O-].[Cl-].
What is the InChIKey of 2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride?
The InChIKey is OFIBISYBGYZHGJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C12H18N2O5.ClH/c1-19-12-3-2-10(8-11(12)14(17)18)9-13(4-6-15)5-7-16;/h2-3,8,15-16H,4-7,9H2,1H3;1H/p-1.
What are the key properties of 2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride?
2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride has a molecular weight of 305.74 g/mol, XLogP of -2.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-hydroxyethyl-[(4-methoxy-3-nitrophenyl)methyl]amino]ethanol chloride is sourced from PubChem (CID 53347640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).