1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine

C16H17FN2O2 — CID 43223840

IUPAC1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O2/c1-11-6-7-13(8-16(11)19(20)21)10-18-12(2)14-4-3-5-15(17)9-14/h3-9,12,18H,10H2,1-2H3
InChIKeyCCXVCVGOTGIGFA-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.89
Rot. Bonds5

About 1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine

1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine (PubChem CID 43223840) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
PubChem CID43223840
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC Name1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
SMILESCc1ccc(CNC(C)c2cccc(F)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O2/c1-11-6-7-13(8-16(11)19(20)21)10-18-12(2)14-4-3-5-15(17)9-14/h3-9,12,18H,10H2,1-2H3
InChIKeyCCXVCVGOTGIGFA-UHFFFAOYSA-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-[(4-fluoro-3-methylphenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 81365762
N-[(4-bromo-3-nitrophenyl)methyl]-1-(3-bromophenyl)ethanamine
CID 43426714
N-[(4-methyl-3-nitrophenyl)methyl]-1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethanamine
CID 91647369
(1S)-1-(3-fluorophenyl)-N-[(5-nitrothiophen-3-yl)methyl]ethanamine
CID 81365843
(1R)-N-[(4-chloro-3-nitrophenyl)methyl]-1-(3-methylphenyl)ethanamine
CID 115558198
1-(4-fluorophenyl)-2-[(4-methyl-3-nitrophenyl)methylamino]propan-1-ol
CID 111422148
(1R)-1-(3-fluorophenyl)-N-[2-(2-nitrophenyl)ethyl]ethanamine
CID 81352544
N-[(4-methyl-3-nitrophenyl)methyl]-1-thiophen-2-ylethanamine
CID 43223478
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
(1S)-N-[(3,4-difluorophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 28682654
N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
CID 43201422
1-(3-fluorophenyl)-N-[(4-methoxy-3-methylphenyl)methyl]ethanamine
CID 43233112

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine?
The IUPAC name of 1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine (CID 43223840) is 1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine.
What is the SMILES notation for 1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine?
The canonical SMILES for 1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine is Cc1ccc(CNC(C)c2cccc(F)c2)cc1[N+](=O)[O-].
What is the InChIKey of 1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine?
The InChIKey is CCXVCVGOTGIGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11-6-7-13(8-16(11)19(20)21)10-18-12(2)14-4-3-5-15(17)9-14/h3-9,12,18H,10H2,1-2H3.
What are the key properties of 1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine?
1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]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 1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine is sourced from PubChem (CID 43223840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).