(4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone

C39H33N3O5 — CID 157315680

IUPAC(4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone
SMILESNc1ccc(C(=O)c2ccccc2)cc1.Nc1ccc(C(O)c2ccccc2)cc1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C13H13NO.C13H11NO/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;2*14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H;1-9,13,15H,14H2;1-9H,14H2
InChIKeyBDOHAKZEPKQHRS-UHFFFAOYSA-N
MW623.71 g/mol
LogP7.68
Rot. Bonds7

About (4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone

(4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone (PubChem CID 157315680) has the molecular formula C39H33N3O5 and a molecular weight of 623.71 g/mol. Its IUPAC name is (4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone.

Molecular Properties

Compound Name(4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone
PubChem CID157315680
Molecular FormulaC39H33N3O5
Molecular Weight623.71 g/mol
Exact Mass623.24
IUPAC Name(4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone
SMILESNc1ccc(C(=O)c2ccccc2)cc1.Nc1ccc(C(O)c2ccccc2)cc1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C13H9NO3.C13H13NO.C13H11NO/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;2*14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H;1-9,13,15H,14H2;1-9H,14H2
InChIKeyBDOHAKZEPKQHRS-UHFFFAOYSA-N
XLogP7.68
TPSA149.55 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500623.71
LogP ≤ 57.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

(S)-(4-nitrophenyl)-phenylmethanol
CID 15555304
(4-nitrophenyl)-phenylmethanone;propan-2-ol
CID 174454674
hydrazine;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 172745216
carbonic acid;(4-nitrophenyl)-phenylmethanone;hydrochloride
CID 175319577
acetic acid;(4-nitrophenyl)-phenylmethanone
CID 162340702
bis(4-nitrophenyl)methanol
CID 12768612
diphenylmethanol;diphenylmethanone
CID 67159414
carbamodithioic acid;(4-nitrophenyl)-phenylmethanone
CID 174955967
methanediimine;bis((4-nitrophenyl)-phenylmethanone)
CID 174915149
(4-aminophenyl)-[4-(1-phenylethyl)phenyl]methanone
CID 19939681
(4-aminophenyl)-phenylmethanone
CID 14346
(4-nitrophenyl)-phenylmethanone;oxaldehydic acid
CID 175307297

Frequently Asked Questions

What is the IUPAC name of (4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone?
The IUPAC name of (4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone (CID 157315680) is (4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone.
What is the SMILES notation for (4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone?
The canonical SMILES for (4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone is Nc1ccc(C(=O)c2ccccc2)cc1.Nc1ccc(C(O)c2ccccc2)cc1.O=C(c1ccccc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone?
The InChIKey is BDOHAKZEPKQHRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9NO3.C13H13NO.C13H11NO/c15-13(10-4-2-1-3-5-10)11-6-8-12(9-7-11)14(16)17;2*14-12-8-6-11(7-9-12)13(15)10-4-2-1-3-5-10/h1-9H;1-9,13,15H,14H2;1-9H,14H2.
What are the key properties of (4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone?
(4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone has a molecular weight of 623.71 g/mol, XLogP of 7.68, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4-aminophenyl)-phenylmethanol;(4-aminophenyl)-phenylmethanone;(4-nitrophenyl)-phenylmethanone is sourced from PubChem (CID 157315680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).