2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine

C15H17FN2O2 — CID 83001752

IUPAC2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C15H17FN2O2/c1-19-14-7-12(17)13(8-15(14)20-2)18-9-10-3-5-11(16)6-4-10/h3-8,18H,9,17H2,1-2H3
InChIKeyNWOZBHPDZSCBTQ-UHFFFAOYSA-N
MW276.31 g/mol
LogP3.04
Rot. Bonds5

About 2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine

2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine (PubChem CID 83001752) has the molecular formula C15H17FN2O2 and a molecular weight of 276.31 g/mol. Its IUPAC name is 2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine.

Molecular Properties

Compound Name2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
PubChem CID83001752
Molecular FormulaC15H17FN2O2
Molecular Weight276.31 g/mol
Exact Mass276.13
IUPAC Name2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine
SMILESCOc1cc(N)c(NCc2ccc(F)cc2)cc1OC
InChIInChI=1S/C15H17FN2O2/c1-19-14-7-12(17)13(8-15(14)20-2)18-9-10-3-5-11(16)6-4-10/h3-8,18H,9,17H2,1-2H3
InChIKeyNWOZBHPDZSCBTQ-UHFFFAOYSA-N
XLogP3.04
TPSA56.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.31
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine 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

3,4-Dimethoxy-N-(4-methoxyphenyl)benzylamine
CID 784220
N-(2-aminophenyl)-4-{[(3,4-dimethoxyphenyl)amino]methyl}benzamide
CID 15984110
N-[2-(N-benzyl-3-methoxyanilino)ethyl]acetamide
CID 24750069
N-[2-(4-fluorophenyl)ethyl]-N'-(3-methoxyphenyl)oxamide
CID 3691945
N-(4-Methoxybenzyl)-3,5-trimethoxyaniline
CID 364712
N-[(4-methylphenyl)methyl]-1,3-benzodioxol-5-amine
CID 784224
1-(1,4 Benzodioxan-6-yl)-4-(4-fluorobenzyl)piperazine
CID 9797495
1-(3,4-Dimethoxyphenyl)-3-m-tolylpiperidin-4-amine
CID 11617492
1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[4-methoxy-3-(4-methylpentoxy)phenyl]urea
CID 71461196
N-benzhydryl-3,4,5-trimethoxyaniline
CID 2531134
4-Methoxy-N-(4-methoxyphenyl)benzylamine
CID 4131497
(3R,4S)-1-(3,4-dimethoxyphenyl)-3-(3-methylphenyl)piperidin-4-amine
CID 24798721

Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine?
The IUPAC name of 2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine (CID 83001752) is 2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine.
What is the SMILES notation for 2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine?
The canonical SMILES for 2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine is COc1cc(N)c(NCc2ccc(F)cc2)cc1OC.
What is the InChIKey of 2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine?
The InChIKey is NWOZBHPDZSCBTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17FN2O2/c1-19-14-7-12(17)13(8-15(14)20-2)18-9-10-3-5-11(16)6-4-10/h3-8,18H,9,17H2,1-2H3.
What are the key properties of 2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine?
2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine has a molecular weight of 276.31 g/mol, XLogP of 3.04, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-fluorophenyl)methyl]-4,5-dimethoxybenzene-1,2-diamine is sourced from PubChem (CID 83001752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).