N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine

C21H25NO2 — CID 15546573

IUPACN-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine
SMILESCC(C)(C)OCC#CC(c1ccccc1)N(O)Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-21(2,3)24-16-10-15-20(19-13-8-5-9-14-19)22(23)17-18-11-6-4-7-12-18/h4-9,11-14,20,23H,16-17H2,1-3H3
InChIKeyBVNLUJDKEJUYBV-UHFFFAOYSA-N
MW323.44 g/mol
LogP4.44
Rot. Bonds5

About N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine

N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine (PubChem CID 15546573) has the molecular formula C21H25NO2 and a molecular weight of 323.44 g/mol. Its IUPAC name is N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine.

Molecular Properties

Compound NameN-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine
PubChem CID15546573
Molecular FormulaC21H25NO2
Molecular Weight323.44 g/mol
Exact Mass323.19
IUPAC NameN-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine
SMILESCC(C)(C)OCC#CC(c1ccccc1)N(O)Cc1ccccc1
InChIInChI=1S/C21H25NO2/c1-21(2,3)24-16-10-15-20(19-13-8-5-9-14-19)22(23)17-18-11-6-4-7-12-18/h4-9,11-14,20,23H,16-17H2,1-3H3
InChIKeyBVNLUJDKEJUYBV-UHFFFAOYSA-N
XLogP4.44
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.44
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine
CID 15546565
N-benzhydryl-N-tert-butylhydroxylamine
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(S)-N-Benzyl-N-(methoxymethyl)-1-phenylethan-1-amine
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CID 88426665

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine?
The IUPAC name of N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine (CID 15546573) is N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine.
What is the SMILES notation for N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine?
The canonical SMILES for N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine is CC(C)(C)OCC#CC(c1ccccc1)N(O)Cc1ccccc1.
What is the InChIKey of N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine?
The InChIKey is BVNLUJDKEJUYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25NO2/c1-21(2,3)24-16-10-15-20(19-13-8-5-9-14-19)22(23)17-18-11-6-4-7-12-18/h4-9,11-14,20,23H,16-17H2,1-3H3.
What are the key properties of N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine?
N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine has a molecular weight of 323.44 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine is sourced from PubChem (CID 15546573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).