(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine

C16H17FN2O2 — CID 103954457

IUPAC(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@@H](C)NCc2cc(F)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17FN2O2/c1-11-3-5-14(6-4-11)12(2)18-10-13-7-15(17)9-16(8-13)19(20)21/h3-9,12,18H,10H2,1-2H3/t12-/m1/s1
InChIKeyWISOLZJWQUYNGT-GFCCVEGCSA-N
MW288.32 g/mol
LogP3.89
Rot. Bonds5

About (1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine

(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine (PubChem CID 103954457) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is (1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine.

Molecular Properties

Compound Name(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
PubChem CID103954457
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine
SMILESCc1ccc([C@@H](C)NCc2cc(F)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C16H17FN2O2/c1-11-3-5-14(6-4-11)12(2)18-10-13-7-15(17)9-16(8-13)19(20)21/h3-9,12,18H,10H2,1-2H3/t12-/m1/s1
InChIKeyWISOLZJWQUYNGT-GFCCVEGCSA-N
XLogP3.89
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.32
LogP ≤ 53.89
H-Bond Donors ≤ 51
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'}

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Related Compounds

(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103954453
(1R)-N-[(3,5-difluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 105403222
N-[(3-fluoro-5-nitrophenyl)methyl]-1-thiophen-3-ylethanamine
CID 112646749
N-[(3-bromo-5-fluorophenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 79710852
(1S)-1-(2-bromophenyl)-N-[(3-fluoro-5-nitrophenyl)methyl]ethanamine
CID 103954477
2-[(3-fluoro-5-nitrophenyl)methylamino]propan-1-ol
CID 112646660
(1S)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103954488
N-[(3-fluoro-5-nitrophenyl)methyl]-4-propan-2-ylaniline
CID 115980258
(1R)-N-[(3,5-difluorophenyl)methyl]-1-(4-fluorophenyl)ethanamine
CID 96938323
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
2-N-[(3-fluoro-5-nitrophenyl)methyl]-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 115980374

Frequently Asked Questions

What is the IUPAC name of (1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine?
The IUPAC name of (1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine (CID 103954457) is (1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine.
What is the SMILES notation for (1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine?
The canonical SMILES for (1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine is Cc1ccc([C@@H](C)NCc2cc(F)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of (1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine?
The InChIKey is WISOLZJWQUYNGT-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11-3-5-14(6-4-11)12(2)18-10-13-7-15(17)9-16(8-13)19(20)21/h3-9,12,18H,10H2,1-2H3/t12-/m1/s1.
What are the key properties of (1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine?
(1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine has a molecular weight of 288.32 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-[(3-fluoro-5-nitrophenyl)methyl]-1-(4-methylphenyl)ethanamine is sourced from PubChem (CID 103954457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).