N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine

C21H25NO3 — CID 15546565

IUPACN-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine
SMILESCCOC(C#CC(c1ccccc1)N(O)Cc1ccccc1)OCC
InChIInChI=1S/C21H25NO3/c1-3-24-21(25-4-2)16-15-20(19-13-9-6-10-14-19)22(23)17-18-11-7-5-8-12-18/h5-14,20-21,23H,3-4,17H2,1-2H3
InChIKeyCOJKIDYMGAOZOL-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.02
Rot. Bonds8

About N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine

N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine (PubChem CID 15546565) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine.

Molecular Properties

Compound NameN-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine
PubChem CID15546565
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC NameN-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine
SMILESCCOC(C#CC(c1ccccc1)N(O)Cc1ccccc1)OCC
InChIInChI=1S/C21H25NO3/c1-3-24-21(25-4-2)16-15-20(19-13-9-6-10-14-19)22(23)17-18-11-7-5-8-12-18/h5-14,20-21,23H,3-4,17H2,1-2H3
InChIKeyCOJKIDYMGAOZOL-UHFFFAOYSA-N
XLogP4.02
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

N-benzyl-N-(1-phenylhept-2-ynyl)hydroxylamine
CID 11197143
N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine
CID 15546573
(3S,5S)-2-benzyl-5-ethoxy-3-phenyl-1,2-oxazolidine
CID 100914315
(3S,5R)-2-benzyl-5-ethoxy-3-phenyl-1,2-oxazolidine
CID 100914316
N,N-dibenzyl-3,3-diethoxypropan-1-amine
CID 15749026
4,4-diethoxy-N,N-dimethyl-1-phenylbut-2-yn-1-amine
CID 69872841
N-benzyl-N-(2,2-dimethyl-7-phenylhept-4-yn-3-yl)hydroxylamine
CID 11324714
Ethyl 4-[benzyl(hydroxy)amino]pent-2-ynoate
CID 15339213
Ethyl 4-[benzyl(hydroxy)amino]hex-2-ynoate
CID 15339214
Ethyl 4-[benzyl(hydroxy)amino]-5-methylhex-2-ynoate
CID 15339216
N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine
CID 42642787
N-benzyl-N-(2-methyl-7-phenylhept-4-yn-3-yl)hydroxylamine
CID 101003969

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine?
The IUPAC name of N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine (CID 15546565) is N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine.
What is the SMILES notation for N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine?
The canonical SMILES for N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine is CCOC(C#CC(c1ccccc1)N(O)Cc1ccccc1)OCC.
What is the InChIKey of N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine?
The InChIKey is COJKIDYMGAOZOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO3/c1-3-24-21(25-4-2)16-15-20(19-13-9-6-10-14-19)22(23)17-18-11-7-5-8-12-18/h5-14,20-21,23H,3-4,17H2,1-2H3.
What are the key properties of N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine?
N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine has a molecular weight of 339.44 g/mol, XLogP of 4.02, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine is sourced from PubChem (CID 15546565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).