benzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol

C16H19NO5 — CID 87459533

IUPACbenzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol
SMILESCc1ccc(NCC(O)O)cc1.O=C(OO)c1ccccc1
InChIInChI=1S/C9H13NO2.C7H6O3/c1-7-2-4-8(5-3-7)10-6-9(11)12;8-7(10-9)6-4-2-1-3-5-6/h2-5,9-12H,6H2,1H3;1-5,9H
InChIKeyKBRKYKFCJLUTMG-UHFFFAOYSA-N
MW305.33 g/mol
LogP2.03
Rot. Bonds4

About benzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol

benzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol (PubChem CID 87459533) has the molecular formula C16H19NO5 and a molecular weight of 305.33 g/mol. Its IUPAC name is benzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol.

Molecular Properties

Compound Namebenzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol
PubChem CID87459533
Molecular FormulaC16H19NO5
Molecular Weight305.33 g/mol
Exact Mass305.13
IUPAC Namebenzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol
SMILESCc1ccc(NCC(O)O)cc1.O=C(OO)c1ccccc1
InChIInChI=1S/C9H13NO2.C7H6O3/c1-7-2-4-8(5-3-7)10-6-9(11)12;8-7(10-9)6-4-2-1-3-5-6/h2-5,9-12H,6H2,1H3;1-5,9H
InChIKeyKBRKYKFCJLUTMG-UHFFFAOYSA-N
XLogP2.03
TPSA99.02 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 52.03
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

benzenecarboperoxoic acid;propane
CID 87106834
2-(4-methylanilino)-1-phenylethanone
CID 4230722
methyl 3-(4-methylanilino)-2-phenylpropanoate
CID 64567482
ethyl 3-(4-methylanilino)-2-phenylpropanoate
CID 3694385
[4-(2-hydroxypropylamino)phenyl]-phenylmethanone
CID 59712632
3-anilino-2-methyl-1-phenylpropan-1-one
CID 13467340
(2S)-1-(4-methylanilino)propan-2-ol
CID 39236030
magnesium;benzenecarboperoxoic acid;hydride;hexahydrate
CID 174404626
benzenecarboperoxoic acid;benzoyl benzenecarboperoxoate
CID 87835991
[(E)-2-benzoyloxy-1,2-bis(4-methylphenyl)ethenyl] benzoate
CID 122517190
benzenecarboperoxoic acid;dodecane-1-thiol;toluene
CID 88671214
2-ethoxy-2-(4-methylanilino)-1-phenylethanone
CID 13351406

Frequently Asked Questions

What is the IUPAC name of benzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol?
The IUPAC name of benzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol (CID 87459533) is benzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol.
What is the SMILES notation for benzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol?
The canonical SMILES for benzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol is Cc1ccc(NCC(O)O)cc1.O=C(OO)c1ccccc1.
What is the InChIKey of benzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol?
The InChIKey is KBRKYKFCJLUTMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2.C7H6O3/c1-7-2-4-8(5-3-7)10-6-9(11)12;8-7(10-9)6-4-2-1-3-5-6/h2-5,9-12H,6H2,1H3;1-5,9H.
What are the key properties of benzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol?
benzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol has a molecular weight of 305.33 g/mol, XLogP of 2.03, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzenecarboperoxoic acid;2-(4-methylanilino)ethane-1,1-diol is sourced from PubChem (CID 87459533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).