4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol

C16H17ClN2O4 — CID 111104738

IUPAC4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(CNCC(O)Cc2ccccc2)c1O
InChIInChI=1S/C16H17ClN2O4/c17-13-7-12(16(21)15(8-13)19(22)23)9-18-10-14(20)6-11-4-2-1-3-5-11/h1-5,7-8,14,18,20-21H,6,9-10H2
InChIKeyZLZUSBGFTFPKHE-UHFFFAOYSA-N
MW336.78 g/mol
LogP2.65
Rot. Bonds7

About 4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol

4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol (PubChem CID 111104738) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is 4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol.

Molecular Properties

Compound Name4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol
PubChem CID111104738
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol
SMILESO=[N+]([O-])c1cc(Cl)cc(CNCC(O)Cc2ccccc2)c1O
InChIInChI=1S/C16H17ClN2O4/c17-13-7-12(16(21)15(8-13)19(22)23)9-18-10-14(20)6-11-4-2-1-3-5-11/h1-5,7-8,14,18,20-21H,6,9-10H2
InChIKeyZLZUSBGFTFPKHE-UHFFFAOYSA-N
XLogP2.65
TPSA95.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 52.65
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-(4-chloro-2-nitroanilino)-3-phenylpropan-2-ol
CID 133300983
4-chloro-2-nitro-6-(propylaminomethyl)phenol
CID 115602865
4-chloro-2-[[[1-(hydroxymethyl)cyclopropyl]methylamino]methyl]-6-nitrophenol
CID 111579386
2-(4-chloro-2-nitrophenyl)-3-phenylpropanoate
CID 22215643
methyl (2S)-2-[(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-3-phenylpropanoate
CID 135855197
2-(2-chloro-4-nitrophenyl)-N-(2-hydroxy-3-phenylpropyl)acetamide
CID 71917431
1-(5-amino-2-nitroanilino)-3-phenylpropan-2-ol
CID 54224879
2-[(5-chloro-2-nitrophenyl)methylamino]-1-(2-fluorophenyl)ethanol
CID 111440124
4-chloro-2-[(5-chloro-2-hydroxyphenyl)methyl]-6-nitrophenol
CID 12800487
4-methyl-1-[(2-nitrophenyl)methylamino]pentan-2-ol
CID 103637396
(2R)-1-[(2-nitrophenyl)methylamino]propan-2-ol
CID 93033289
4-[(5-chloro-2-nitrophenyl)methylamino]-5-phenylpentanoic acid
CID 122045687

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol?
The IUPAC name of 4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol (CID 111104738) is 4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol.
What is the SMILES notation for 4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol?
The canonical SMILES for 4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol is O=[N+]([O-])c1cc(Cl)cc(CNCC(O)Cc2ccccc2)c1O.
What is the InChIKey of 4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol?
The InChIKey is ZLZUSBGFTFPKHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c17-13-7-12(16(21)15(8-13)19(22)23)9-18-10-14(20)6-11-4-2-1-3-5-11/h1-5,7-8,14,18,20-21H,6,9-10H2.
What are the key properties of 4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol?
4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol has a molecular weight of 336.78 g/mol, XLogP of 2.65, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[[(2-hydroxy-3-phenylpropyl)amino]methyl]-6-nitrophenol is sourced from PubChem (CID 111104738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).