[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone

C20H16N2O4 — CID 47020734

IUPAC[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NCc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O4/c23-17-9-6-14(7-10-17)13-21-18-11-8-16(12-19(18)22(25)26)20(24)15-4-2-1-3-5-15/h1-12,21,23H,13H2
InChIKeyDWVNKENCMOBSRG-UHFFFAOYSA-N
MW348.36 g/mol
LogP4.14
Rot. Bonds6

About [4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone

[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone (PubChem CID 47020734) has the molecular formula C20H16N2O4 and a molecular weight of 348.36 g/mol. Its IUPAC name is [4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone.

Molecular Properties

Compound Name[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
PubChem CID47020734
Molecular FormulaC20H16N2O4
Molecular Weight348.36 g/mol
Exact Mass348.11
IUPAC Name[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone
SMILESO=C(c1ccccc1)c1ccc(NCc2ccc(O)cc2)c([N+](=O)[O-])c1
InChIInChI=1S/C20H16N2O4/c23-17-9-6-14(7-10-17)13-21-18-11-8-16(12-19(18)22(25)26)20(24)15-4-2-1-3-5-15/h1-12,21,23H,13H2
InChIKeyDWVNKENCMOBSRG-UHFFFAOYSA-N
XLogP4.14
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.36
LogP ≤ 54.14
H-Bond Donors ≤ 52
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

[4-(1,3-benzodioxol-5-ylmethylamino)-3-nitrophenyl]-phenylmethanone
CID 4780108
4-[(2-nitroanilino)methyl]phenol
CID 43425831
4-[(2,4-dinitroanilino)methyl]phenol
CID 46530969
4-(benzylamino)-N-methyl-3-nitrobenzamide
CID 78906795
4-[(4-fluorophenyl)methylamino]-3-nitrophenol
CID 43750808
1-[2-[(4-benzoyl-2-nitroanilino)methyl]phenyl]-N-propan-2-ylmethanesulfonamide
CID 24561615
4-[(4-chlorophenyl)methylamino]-3-nitrobenzamide
CID 3609422
4-(aminomethyl)-N-benzyl-2-nitroaniline
CID 96664923
2-(4-benzoyl-2-nitroanilino)-N-(2,6-dimethylphenyl)acetamide
CID 9184491
4-(benzylamino)-N-(2-methoxyethyl)-3-nitrobenzamide
CID 35864190
4-(benzylamino)-N-(1-hydroxypropan-2-yl)-3-nitrobenzamide
CID 110887436
bis[4-(2-hydroxyethylamino)-3-nitrophenyl]methanone
CID 151369958

Frequently Asked Questions

What is the IUPAC name of [4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone?
The IUPAC name of [4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone (CID 47020734) is [4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone.
What is the SMILES notation for [4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone?
The canonical SMILES for [4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone is O=C(c1ccccc1)c1ccc(NCc2ccc(O)cc2)c([N+](=O)[O-])c1.
What is the InChIKey of [4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone?
The InChIKey is DWVNKENCMOBSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O4/c23-17-9-6-14(7-10-17)13-21-18-11-8-16(12-19(18)22(25)26)20(24)15-4-2-1-3-5-15/h1-12,21,23H,13H2.
What are the key properties of [4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone?
[4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone has a molecular weight of 348.36 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-hydroxyphenyl)methylamino]-3-nitrophenyl]-phenylmethanone is sourced from PubChem (CID 47020734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).