N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine

C21H23NO3 — CID 42642787

IUPACN-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine
SMILESCC1(C)OC[C@H](C(C#Cc2ccccc2)N(O)Cc2ccccc2)O1
InChIInChI=1S/C21H23NO3/c1-21(2)24-16-20(25-21)19(14-13-17-9-5-3-6-10-17)22(23)15-18-11-7-4-8-12-18/h3-12,19-20,23H,15-16H2,1-2H3/t19?,20-/m1/s1
InChIKeyZANKHPQZUBGXMU-GFOWMXPYSA-N
MW337.42 g/mol
LogP3.45
Rot. Bonds4

About N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine

N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine (PubChem CID 42642787) has the molecular formula C21H23NO3 and a molecular weight of 337.42 g/mol. Its IUPAC name is N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine.

Molecular Properties

Compound NameN-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine
PubChem CID42642787
Molecular FormulaC21H23NO3
Molecular Weight337.42 g/mol
Exact Mass337.17
IUPAC NameN-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine
SMILESCC1(C)OC[C@H](C(C#Cc2ccccc2)N(O)Cc2ccccc2)O1
InChIInChI=1S/C21H23NO3/c1-21(2)24-16-20(25-21)19(14-13-17-9-5-3-6-10-17)22(23)15-18-11-7-4-8-12-18/h3-12,19-20,23H,15-16H2,1-2H3/t19?,20-/m1/s1
InChIKeyZANKHPQZUBGXMU-GFOWMXPYSA-N
XLogP3.45
TPSA41.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.42
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-benzyl-N-[(1R)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10516661
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 10859717
(3S)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 11012190
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(2-phenylethynyl)-3,7-dihydrooxazepine
CID 12166712
(3R)-2-benzyl-3-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-4,4-dimethoxy-5-(3-methoxyprop-1-ynyl)-3,7-dihydrooxazepine
CID 12166713
N-benzyl-N-(4,4-diethoxy-1-phenylbut-2-ynyl)hydroxylamine
CID 15546565
N-benzyl-N-[4-[(2-methylpropan-2-yl)oxy]-1-phenylbut-2-ynyl]hydroxylamine
CID 15546573
(3R)-2-benzyl-3-[(4R)-2,2-dimethyl-1,3-dioxolan-4-yl]-4-methoxy-3,6-dihydrooxazine
CID 100980610
N-benzyl-1-[(4R,5R)-5-ethynyl-2,2-dimethyl-1,3-dioxolan-4-yl]-N-(trimethylsilylmethyl)methanamine
CID 11232820
N-benzyl-N-[(S)-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-phenylmethyl]hydroxylamine
CID 2753971
N-benzyl-N-[(1S)-1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]but-3-enyl]hydroxylamine
CID 10540497
(3aS,4R,5R,6R,6aR)-5-benzyl-2,2,6-trimethyl-5-oxido-4-prop-2-enyl-3a,4,6,6a-tetrahydro-[1,3]dioxolo[4,5-c]pyrrol-5-ium
CID 10566371

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine?
The IUPAC name of N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine (CID 42642787) is N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine.
What is the SMILES notation for N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine?
The canonical SMILES for N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine is CC1(C)OC[C@H](C(C#Cc2ccccc2)N(O)Cc2ccccc2)O1.
What is the InChIKey of N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine?
The InChIKey is ZANKHPQZUBGXMU-GFOWMXPYSA-N. The full InChI is InChI=1S/C21H23NO3/c1-21(2)24-16-20(25-21)19(14-13-17-9-5-3-6-10-17)22(23)15-18-11-7-4-8-12-18/h3-12,19-20,23H,15-16H2,1-2H3/t19?,20-/m1/s1.
What are the key properties of N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine?
N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine has a molecular weight of 337.42 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]-3-phenylprop-2-ynyl]hydroxylamine is sourced from PubChem (CID 42642787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).