O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine

C27H27N3O4 — CID 161215163

IUPACO-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine
SMILESCOc1ccc(C(c2ccc(ON)cc2)C(c2ccc(ON)cc2)c2ccc(ON)cc2)cc1
InChIInChI=1S/C27H27N3O4/c1-31-22-10-2-18(3-11-22)26(19-4-12-23(32-28)13-5-19)27(20-6-14-24(33-29)15-7-20)21-8-16-25(34-30)17-9-21/h2-17,26-27H,28-30H2,1H3
InChIKeyNISOCDYUVFTYDY-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.42
Rot. Bonds9

About O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine

O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine (PubChem CID 161215163) has the molecular formula C27H27N3O4 and a molecular weight of 457.53 g/mol. Its IUPAC name is O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine.

Molecular Properties

Compound NameO-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine
PubChem CID161215163
Molecular FormulaC27H27N3O4
Molecular Weight457.53 g/mol
Exact Mass457.20
IUPAC NameO-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine
SMILESCOc1ccc(C(c2ccc(ON)cc2)C(c2ccc(ON)cc2)c2ccc(ON)cc2)cc1
InChIInChI=1S/C27H27N3O4/c1-31-22-10-2-18(3-11-22)26(19-4-12-23(32-28)13-5-19)27(20-6-14-24(33-29)15-7-20)21-8-16-25(34-30)17-9-21/h2-17,26-27H,28-30H2,1H3
InChIKeyNISOCDYUVFTYDY-UHFFFAOYSA-N
XLogP4.42
TPSA114.98 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-1,1-bis(4-methoxyphenyl)propan-2-ol
CID 91746525
O-[1-(4-methoxyphenyl)ethyl]hydroxylamine
CID 55269080
[4-[1,2,2-tris[4-(4-methoxybenzoyl)oxyphenyl]ethyl]phenyl] 4-methoxybenzoate
CID 90143826
(4-methoxyphenyl)methanedithiol
CID 19893185
1-[fluoro-(4-methoxyphenyl)methyl]-4-methoxybenzene
CID 15206991
3-(4-methoxyphenyl)butan-2-amine
CID 54524041
2-(4-methoxyphenyl)propane-1,3-diamine
CID 20546608
carbanide;1-methoxy-4-propan-2-ylbenzene;yttrium
CID 157263215
3-(4-methoxyphenyl)butan-2-amine;hydrochloride
CID 170910507
4-[1-(4-methoxyphenyl)ethyl]aniline
CID 11644284
(2R,3S)-4,4-bis(4-methoxyphenyl)-2,3-dimethylbutan-1-ol
CID 53474824
3-amino-1-(4-methoxyphenyl)butan-1-ol
CID 81462602

Frequently Asked Questions

What is the IUPAC name of O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine?
The IUPAC name of O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine (CID 161215163) is O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine.
What is the SMILES notation for O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine?
The canonical SMILES for O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine is COc1ccc(C(c2ccc(ON)cc2)C(c2ccc(ON)cc2)c2ccc(ON)cc2)cc1.
What is the InChIKey of O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine?
The InChIKey is NISOCDYUVFTYDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4/c1-31-22-10-2-18(3-11-22)26(19-4-12-23(32-28)13-5-19)27(20-6-14-24(33-29)15-7-20)21-8-16-25(34-30)17-9-21/h2-17,26-27H,28-30H2,1H3.
What are the key properties of O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine?
O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine has a molecular weight of 457.53 g/mol, XLogP of 4.42, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[1,2-bis(4-aminooxyphenyl)-2-(4-methoxyphenyl)ethyl]phenyl]hydroxylamine is sourced from PubChem (CID 161215163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).