(Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine

C46H69N4O3+ — CID 162023064

IUPAC(Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine
SMILESCC(C)(C)/[N+](O)=C/c1ccccc1.CC(C)C(c1ccccc1)N(O)C(C)(C)C.CC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccncc1
InChIInChI=1S/C21H30N2O.C14H23NO.C11H16NO/c1-16(2)20(19-10-8-7-9-11-19)23(21(4,5)6)24-17(3)18-12-14-22-15-13-18;1-11(2)13(15(16)14(3,4)5)12-9-7-6-8-10-12;1-11(2,3)12(13)9-10-7-5-4-6-8-10/h7-17,20H,1-6H3;6-11,13,16H,1-5H3;4-9,13H,1-3H3/q;;+1/b;;12-9-
InChIKeyROCZHITXEVWDOH-SWUDWUSXSA-N
MW726.08 g/mol
LogP11.75
Rot. Bonds10

About (Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine

(Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine (PubChem CID 162023064) has the molecular formula C46H69N4O3+ and a molecular weight of 726.08 g/mol. Its IUPAC name is (Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine.

Molecular Properties

Compound Name(Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine
PubChem CID162023064
Molecular FormulaC46H69N4O3+
Molecular Weight726.08 g/mol
Exact Mass725.54
IUPAC Name(Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine
SMILESCC(C)(C)/[N+](O)=C/c1ccccc1.CC(C)C(c1ccccc1)N(O)C(C)(C)C.CC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccncc1
InChIInChI=1S/C21H30N2O.C14H23NO.C11H16NO/c1-16(2)20(19-10-8-7-9-11-19)23(21(4,5)6)24-17(3)18-12-14-22-15-13-18;1-11(2)13(15(16)14(3,4)5)12-9-7-6-8-10-12;1-11(2,3)12(13)9-10-7-5-4-6-8-10/h7-17,20H,1-6H3;6-11,13,16H,1-5H3;4-9,13H,1-3H3/q;;+1/b;;12-9-
InChIKeyROCZHITXEVWDOH-SWUDWUSXSA-N
XLogP11.75
TPSA72.07 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500726.08
LogP ≤ 511.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine with MolForge

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Related Compounds

acetamide;benzaldehyde;(Z)-tert-butyl-hydroxy-(2-methyl-1-pyridin-3-ylpropylidene)azanium;(Z)-tert-butyl-hydroxy-(pyridin-3-ylmethylidene)azanium;N-tert-butyl-2-methyl-N-(1-phenylethoxy)-1-pyridin-3-ylpropan-1-amine;N-tert-butyl-N-(2-methyl-1-pyridin-3-ylpropyl)hydroxylamine;ethane;hydrochloride
CID 160708767
4-[1-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxyethyl]phenol
CID 87840436
N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;methane
CID 158212954
(1S)-N-tert-butyl-N-[(1R)-1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
CID 125037675
N-tert-butyl-N-[1-[4-[[4-[2-[4-[[4-[1-[tert-butyl-[(1R)-2-methyl-1-phenylpropyl]amino]oxyethyl]phenyl]methoxy]phenyl]propan-2-yl]phenoxy]methyl]phenyl]ethoxy]-2-methyl-1-phenylpropan-1-amine
CID 91298010
N-tert-butyl-N-(2-methyl-1-phenylpropyl)acetamide
CID 58983683
3-[methoxy-(2-methyl-1-phenylpropyl)amino]-3-methylbutanoate
CID 140706005
O-(1-pyridin-4-ylethyl)hydroxylamine
CID 102548796
tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate
CID 59132546
N-[1-[4-(chloromethyl)phenyl]ethoxy]-2-methyl-N-(1-phenylethyl)propan-2-amine
CID 101256886
methyl 3-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-methyl-2-(2-phenylpropyl)hexanoate
CID 121447581
2-methyl-2-[methyl-(2-methyl-1-phenylpropyl)amino]propan-1-ol
CID 20583634

Frequently Asked Questions

What is the IUPAC name of (Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine?
The IUPAC name of (Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine (CID 162023064) is (Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine.
What is the SMILES notation for (Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine?
The canonical SMILES for (Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine is CC(C)(C)/[N+](O)=C/c1ccccc1.CC(C)C(c1ccccc1)N(O)C(C)(C)C.CC(ON(C(c1ccccc1)C(C)C)C(C)(C)C)c1ccncc1.
What is the InChIKey of (Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine?
The InChIKey is ROCZHITXEVWDOH-SWUDWUSXSA-N. The full InChI is InChI=1S/C21H30N2O.C14H23NO.C11H16NO/c1-16(2)20(19-10-8-7-9-11-19)23(21(4,5)6)24-17(3)18-12-14-22-15-13-18;1-11(2)13(15(16)14(3,4)5)12-9-7-6-8-10-12;1-11(2,3)12(13)9-10-7-5-4-6-8-10/h7-17,20H,1-6H3;6-11,13,16H,1-5H3;4-9,13H,1-3H3/q;;+1/b;;12-9-.
What are the key properties of (Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine?
(Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine has a molecular weight of 726.08 g/mol, XLogP of 11.75, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-benzylidene-tert-butyl-hydroxyazanium;N-tert-butyl-N-(2-methyl-1-phenylpropyl)hydroxylamine;N-tert-butyl-2-methyl-1-phenyl-N-(1-pyridin-4-ylethoxy)propan-1-amine is sourced from PubChem (CID 162023064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).