N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine

C19H22ClNO2 — CID 134985454

IUPACN-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine
SMILESCC(C)(C)N(O)[C@@H](c1ccc(Cl)cc1)[C@]1(c2ccccc2)CO1
InChIInChI=1S/C19H22ClNO2/c1-18(2,3)21(22)17(14-9-11-16(20)12-10-14)19(13-23-19)15-7-5-4-6-8-15/h4-12,17,22H,13H2,1-3H3/t17-,19+/m0/s1
InChIKeyNLZIBFWEBSZKEI-PKOBYXMFSA-N
MW331.84 g/mol
LogP4.80
Rot. Bonds4

About N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine

N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine (PubChem CID 134985454) has the molecular formula C19H22ClNO2 and a molecular weight of 331.84 g/mol. Its IUPAC name is N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine.

Molecular Properties

Compound NameN-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine
PubChem CID134985454
Molecular FormulaC19H22ClNO2
Molecular Weight331.84 g/mol
Exact Mass331.13
IUPAC NameN-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine
SMILESCC(C)(C)N(O)[C@@H](c1ccc(Cl)cc1)[C@]1(c2ccccc2)CO1
InChIInChI=1S/C19H22ClNO2/c1-18(2,3)21(22)17(14-9-11-16(20)12-10-14)19(13-23-19)15-7-5-4-6-8-15/h4-12,17,22H,13H2,1-3H3/t17-,19+/m0/s1
InChIKeyNLZIBFWEBSZKEI-PKOBYXMFSA-N
XLogP4.80
TPSA36.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.84
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-N-[(R)-phenyl-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine
CID 101407281
N-[(S)-phenyl-[(2R)-2-phenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine
CID 134984568
N-[(R)-(4-chlorophenyl)-[(2S,3S)-2,3-diphenyloxiran-2-yl]methyl]-N-(2-phenylpropan-2-yl)hydroxylamine
CID 101407223
[3-[(4-chlorophenyl)-(dimethylamino)methyl]oxetan-3-yl]methanol
CID 116912957
[1-[(4-chlorophenyl)-(dimethylamino)methyl]cyclobutyl]methanol
CID 116912658
1-(4-chlorophenyl)-2-diphenylphosphoryl-2-methylpropan-1-ol
CID 101093613
N-[(1R)-1-(4-chlorophenyl)ethyl]-1-phenylcyclopropane-1-carboxamide
CID 26071120
2-(dimethylamino)-1-(2-phenyl-1,4-dioxan-2-yl)ethanol
CID 174699035
(4-chlorophenyl)-[2-(2-phenyloxolan-2-yl)phenyl]methanol
CID 102600362
1-benzhydryl-4-chlorobenzene
CID 13050205
1-[1-(4-chlorophenyl)cyclobutyl]-1-(dimethylamino)-2-methylbutan-2-ol;hydrochloride
CID 19823714
N-[1-(4-chlorophenyl)ethyl]-2,2-dimethyl-1-phenylpropan-1-amine
CID 43693281

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine?
The IUPAC name of N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine (CID 134985454) is N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine.
What is the SMILES notation for N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine?
The canonical SMILES for N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine is CC(C)(C)N(O)[C@@H](c1ccc(Cl)cc1)[C@]1(c2ccccc2)CO1.
What is the InChIKey of N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine?
The InChIKey is NLZIBFWEBSZKEI-PKOBYXMFSA-N. The full InChI is InChI=1S/C19H22ClNO2/c1-18(2,3)21(22)17(14-9-11-16(20)12-10-14)19(13-23-19)15-7-5-4-6-8-15/h4-12,17,22H,13H2,1-3H3/t17-,19+/m0/s1.
What are the key properties of N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine?
N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine has a molecular weight of 331.84 g/mol, XLogP of 4.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-N-[(S)-(4-chlorophenyl)-[(2R)-2-phenyloxiran-2-yl]methyl]hydroxylamine is sourced from PubChem (CID 134985454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).