N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine

C16H17FN2O2 — CID 43201422

IUPACN-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
SMILESCc1ccc(C(C)NCc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O2/c1-11-7-8-13(9-16(11)19(20)21)12(2)18-10-14-5-3-4-6-15(14)17/h3-9,12,18H,10H2,1-2H3
InChIKeyZOYYYMJCKJMFAV-UHFFFAOYSA-N
MW288.32 g/mol
LogP3.89
Rot. Bonds5

About N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine

N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine (PubChem CID 43201422) has the molecular formula C16H17FN2O2 and a molecular weight of 288.32 g/mol. Its IUPAC name is N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine.

Molecular Properties

Compound NameN-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
PubChem CID43201422
Molecular FormulaC16H17FN2O2
Molecular Weight288.32 g/mol
Exact Mass288.13
IUPAC NameN-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine
SMILESCc1ccc(C(C)NCc2ccccc2F)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17FN2O2/c1-11-7-8-13(9-16(11)19(20)21)12(2)18-10-14-5-3-4-6-15(14)17/h3-9,12,18H,10H2,1-2H3
InChIKeyZOYYYMJCKJMFAV-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

2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetonitrile
CID 84598222
1-(3-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43223840
1-(4-methyl-3-nitrophenyl)-N-(1,3-thiazol-5-ylmethyl)ethanamine
CID 115732739
1-(4-methyl-3-nitrophenyl)-N-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]ethanamine
CID 75483189
2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetamide
CID 43200358
(1R)-N-[(2-nitrophenyl)methyl]-1-phenylethanamine
CID 28564784
2-(2-fluorophenyl)-N-[(4-methyl-3-nitrophenyl)methyl]ethanamine
CID 43224384
4-[[1-(4-methyl-3-nitrophenyl)ethylamino]methyl]-3H-1,3-thiazol-2-one
CID 106380464
N-(1H-imidazol-2-ylmethyl)-1-(4-methyl-3-nitrophenyl)ethanamine
CID 64546047
2,2-dimethyl-3-[1-(4-methyl-3-nitrophenyl)ethylamino]propan-1-ol
CID 115359124
N-[2-(2-fluorophenyl)ethyl]-1-(4-nitrophenyl)ethanamine
CID 43297293
methyl 2-[1-(4-methyl-3-nitrophenyl)ethylamino]acetate
CID 43200789

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine?
The IUPAC name of N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine (CID 43201422) is N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine.
What is the SMILES notation for N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine?
The canonical SMILES for N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine is Cc1ccc(C(C)NCc2ccccc2F)cc1[N+](=O)[O-].
What is the InChIKey of N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine?
The InChIKey is ZOYYYMJCKJMFAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17FN2O2/c1-11-7-8-13(9-16(11)19(20)21)12(2)18-10-14-5-3-4-6-15(14)17/h3-9,12,18H,10H2,1-2H3.
What are the key properties of N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine?
N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)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 N-[(2-fluorophenyl)methyl]-1-(4-methyl-3-nitrophenyl)ethanamine is sourced from PubChem (CID 43201422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).