1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene

C16H17NO3 — CID 102389343

IUPAC1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene
SMILESCc1ccccc1O[C@H](CC[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H17NO3/c1-13-7-5-6-10-15(13)20-16(11-12-17(18)19)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3/t16-/m1/s1
InChIKeyNULATSCGVLLUKH-MRXNPFEDSA-N
MW271.32 g/mol
LogP3.78
Rot. Bonds6

About 1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene

1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene (PubChem CID 102389343) has the molecular formula C16H17NO3 and a molecular weight of 271.32 g/mol. Its IUPAC name is 1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene.

Molecular Properties

Compound Name1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene
PubChem CID102389343
Molecular FormulaC16H17NO3
Molecular Weight271.32 g/mol
Exact Mass271.12
IUPAC Name1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene
SMILESCc1ccccc1O[C@H](CC[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C16H17NO3/c1-13-7-5-6-10-15(13)20-16(11-12-17(18)19)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3/t16-/m1/s1
InChIKeyNULATSCGVLLUKH-MRXNPFEDSA-N
XLogP3.78
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.32
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene 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

1-(3-chloro-1-phenylpropoxy)-2-methylbenzene
CID 14054163
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
N-methyl-N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]acetamide
CID 124636638
potassium (3R)-N-benzyl-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 15980198
sodium (3R)-N-benzyl-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 15980199
methanamine;1-methyl-2-(1-phenylpropoxy)benzene;hydrochloride
CID 175100899
3-(2-methylphenoxy)-3-phenyl-N-(trideuteriomethyl)propan-1-amine;hydrochloride
CID 146156685
N-[3-(2-methylphenoxy)-3-phenylpropyl]propanamide
CID 90685594
N-dimethoxyphosphoryl-N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine
CID 58600354
tert-butyl N-[(3R)-3-(2-methylphenoxy)-3-phenylpropyl]carbamate
CID 169443071
4-methyl-N-[(2S)-2-(2-methylphenoxy)-2-phenylethyl]benzenesulfonamide
CID 57408238
N-methyl-3-(2-methylphenoxy)-3-phenyl-N-(3-phenylprop-1-en-2-yl)propan-1-amine
CID 143896627

Frequently Asked Questions

What is the IUPAC name of 1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene?
The IUPAC name of 1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene (CID 102389343) is 1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene.
What is the SMILES notation for 1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene?
The canonical SMILES for 1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene is Cc1ccccc1O[C@H](CC[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene?
The InChIKey is NULATSCGVLLUKH-MRXNPFEDSA-N. The full InChI is InChI=1S/C16H17NO3/c1-13-7-5-6-10-15(13)20-16(11-12-17(18)19)14-8-3-2-4-9-14/h2-10,16H,11-12H2,1H3/t16-/m1/s1.
What are the key properties of 1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene?
1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene has a molecular weight of 271.32 g/mol, XLogP of 3.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-2-[(1R)-3-nitro-1-phenylpropoxy]benzene is sourced from PubChem (CID 102389343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).