2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol

C15H22ClN3O3 — CID 111425170

IUPAC2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol
SMILESCN1CCC(N(CCO)Cc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C15H22ClN3O3/c1-17-6-4-13(5-7-17)18(8-9-20)11-12-10-14(19(21)22)2-3-15(12)16/h2-3,10,13,20H,4-9,11H2,1H3
InChIKeyWXKOZSXLXHNLQR-UHFFFAOYSA-N
MW327.81 g/mol
LogP2.14
Rot. Bonds6

About 2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol

2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol (PubChem CID 111425170) has the molecular formula C15H22ClN3O3 and a molecular weight of 327.81 g/mol. Its IUPAC name is 2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol.

Molecular Properties

Compound Name2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol
PubChem CID111425170
Molecular FormulaC15H22ClN3O3
Molecular Weight327.81 g/mol
Exact Mass327.13
IUPAC Name2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol
SMILESCN1CCC(N(CCO)Cc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C15H22ClN3O3/c1-17-6-4-13(5-7-17)18(8-9-20)11-12-10-14(19(21)22)2-3-15(12)16/h2-3,10,13,20H,4-9,11H2,1H3
InChIKeyWXKOZSXLXHNLQR-UHFFFAOYSA-N
XLogP2.14
TPSA69.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(2-chloro-5-nitrophenyl)methyl-methylamino]ethanol
CID 60960383
N-[(2-chloro-5-nitrophenyl)methyl]-N-ethylcyclopentanamine
CID 43541101
2-[(2-bromo-4-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 62013900
2-[cyclobutyl-[(4-nitrophenyl)methyl]amino]ethanol
CID 102676847
2-[(4-chloro-2-nitrophenyl)methyl-cyclobutylamino]ethanol
CID 102677159
2-[(5-chloro-2-nitrophenyl)methyl-cyclopentylamino]ethanol
CID 79580074
N-[(2-chloro-5-nitrophenyl)methyl]-N-(thiophen-2-ylmethyl)cyclopropanamine
CID 61450943
3-[(2-chloro-5-nitrophenyl)methyl-ethylamino]propan-1-ol
CID 115666095
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
N-[(2-chloro-5-nitrophenyl)methyl]-N,3-dimethylcyclohexan-1-amine
CID 61448511
2-[[2-hydroxyethyl(methyl)amino]methyl]-4-nitrophenol
CID 68609298
2-[(2-chloro-5-nitrophenyl)methyl-methylamino]-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 24682203

Frequently Asked Questions

What is the IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol?
The IUPAC name of 2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol (CID 111425170) is 2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol.
What is the SMILES notation for 2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol?
The canonical SMILES for 2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol is CN1CCC(N(CCO)Cc2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol?
The InChIKey is WXKOZSXLXHNLQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O3/c1-17-6-4-13(5-7-17)18(8-9-20)11-12-10-14(19(21)22)2-3-15(12)16/h2-3,10,13,20H,4-9,11H2,1H3.
What are the key properties of 2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol?
2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol has a molecular weight of 327.81 g/mol, XLogP of 2.14, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chloro-5-nitrophenyl)methyl-(1-methylpiperidin-4-yl)amino]ethanol is sourced from PubChem (CID 111425170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).