N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine

C22H18N2O3 — CID 134942133

IUPACN-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine
SMILESO=[N+]([O-])c1cccc(C(C#Cc2ccccc2)N(O)Cc2ccccc2)c1
InChIInChI=1S/C22H18N2O3/c25-23(17-19-10-5-2-6-11-19)22(15-14-18-8-3-1-4-9-18)20-12-7-13-21(16-20)24(26)27/h1-13,16,22,25H,17H2
InChIKeyIAKGNMJQYFGKIY-UHFFFAOYSA-N
MW358.40 g/mol
LogP4.58
Rot. Bonds5

About N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine

N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine (PubChem CID 134942133) has the molecular formula C22H18N2O3 and a molecular weight of 358.40 g/mol. Its IUPAC name is N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine.

Molecular Properties

Compound NameN-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine
PubChem CID134942133
Molecular FormulaC22H18N2O3
Molecular Weight358.40 g/mol
Exact Mass358.13
IUPAC NameN-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine
SMILESO=[N+]([O-])c1cccc(C(C#Cc2ccccc2)N(O)Cc2ccccc2)c1
InChIInChI=1S/C22H18N2O3/c25-23(17-19-10-5-2-6-11-19)22(15-14-18-8-3-1-4-9-18)20-12-7-13-21(16-20)24(26)27/h1-13,16,22,25H,17H2
InChIKeyIAKGNMJQYFGKIY-UHFFFAOYSA-N
XLogP4.58
TPSA66.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-[benzyl(methyl)amino]-2-(3-nitrophenyl)acetonitrile
CID 84757314
2-[benzyl(methyl)amino]-1-(3-nitrophenyl)ethanol
CID 3116031
[2-cyano-2-(3-nitrophenyl)ethyl] thiocyanate
CID 87787300
(S)-(3-nitrophenyl)-phenylmethanol
CID 15984760
benzyl (2S)-2-amino-2-(3-nitrophenyl)acetate
CID 141214961
2-[benzyl-(2,4-dinitrophenyl)sulfanylamino]acetic acid
CID 10832529
1,3-dinitrobenzene;2-phenylethylbenzene
CID 174564688
1-nitro-3-(2-nitro-1-phenylethyl)benzene
CID 3919494
3-[[cyano-(3-nitrophenyl)methyl]-ethylamino]propanoic acid
CID 84748432
3-(3-nitrophenyl)pentane-2,4-diol
CID 10376360
ethyl 2-nitro-3-(3-nitrophenyl)-4-oxo-5-phenylpentanoate
CID 54208545
(3R)-3-(3-nitrophenyl)-3-[(2-phenylacetyl)amino]propanoate
CID 6925532

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine?
The IUPAC name of N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine (CID 134942133) is N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine.
What is the SMILES notation for N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine?
The canonical SMILES for N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine is O=[N+]([O-])c1cccc(C(C#Cc2ccccc2)N(O)Cc2ccccc2)c1.
What is the InChIKey of N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine?
The InChIKey is IAKGNMJQYFGKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3/c25-23(17-19-10-5-2-6-11-19)22(15-14-18-8-3-1-4-9-18)20-12-7-13-21(16-20)24(26)27/h1-13,16,22,25H,17H2.
What are the key properties of N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine?
N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine has a molecular weight of 358.40 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[1-(3-nitrophenyl)-3-phenylprop-2-ynyl]hydroxylamine is sourced from PubChem (CID 134942133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).