2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol

C15H15ClN2O4 — CID 111448946

IUPAC2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNCC(O)c2ccccc2Cl)c1
InChIInChI=1S/C15H15ClN2O4/c16-13-4-2-1-3-12(13)15(20)9-17-8-10-7-11(18(21)22)5-6-14(10)19/h1-7,15,17,19-20H,8-9H2
InChIKeyWKYMKSBNQFQGJQ-UHFFFAOYSA-N
MW322.75 g/mol
LogP2.78
Rot. Bonds6

About 2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol

2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol (PubChem CID 111448946) has the molecular formula C15H15ClN2O4 and a molecular weight of 322.75 g/mol. Its IUPAC name is 2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol.

Molecular Properties

Compound Name2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
PubChem CID111448946
Molecular FormulaC15H15ClN2O4
Molecular Weight322.75 g/mol
Exact Mass322.07
IUPAC Name2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
SMILESO=[N+]([O-])c1ccc(O)c(CNCC(O)c2ccccc2Cl)c1
InChIInChI=1S/C15H15ClN2O4/c16-13-4-2-1-3-12(13)15(20)9-17-8-10-7-11(18(21)22)5-6-14(10)19/h1-7,15,17,19-20H,8-9H2
InChIKeyWKYMKSBNQFQGJQ-UHFFFAOYSA-N
XLogP2.78
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.75
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-chlorophenyl)-2-[(3-nitrophenyl)methylamino]ethanol
CID 62505763
2-[[[(2S)-2-hydroxypropyl]amino]methyl]-4-nitrophenol
CID 96908587
2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-methylphenol
CID 111448950
2-[[[2-(2,6-difluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
CID 111449316
2-[(2-chloro-5-nitrophenyl)methylamino]-1-phenylethanol
CID 43499152
2-[[[(2R)-2-(3-fluorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol
CID 95567499
2-[(2-chloroanilino)methyl]-4-nitrophenol
CID 142621653
2,3-dichloro-N-[(2-hydroxy-5-nitrophenyl)methyl]benzamide
CID 17404036
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
4-nitro-2-(propylaminomethyl)phenol
CID 62071273
2-[(2-hydroxyanilino)methyl]-4-nitrophenol
CID 83321921
2-[(3-hydroxypropylamino)methyl]-4-nitrophenol
CID 82679278

Frequently Asked Questions

What is the IUPAC name of 2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol?
The IUPAC name of 2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol (CID 111448946) is 2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol.
What is the SMILES notation for 2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol?
The canonical SMILES for 2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol is O=[N+]([O-])c1ccc(O)c(CNCC(O)c2ccccc2Cl)c1.
What is the InChIKey of 2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol?
The InChIKey is WKYMKSBNQFQGJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O4/c16-13-4-2-1-3-12(13)15(20)9-17-8-10-7-11(18(21)22)5-6-14(10)19/h1-7,15,17,19-20H,8-9H2.
What are the key properties of 2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol?
2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol has a molecular weight of 322.75 g/mol, XLogP of 2.78, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[2-(2-chlorophenyl)-2-hydroxyethyl]amino]methyl]-4-nitrophenol is sourced from PubChem (CID 111448946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).