N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine

C13H21FN2O — CID 115201775

IUPACN'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine
SMILESCNCCCCN(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H21FN2O/c1-15-8-4-5-9-16(2)11-6-7-13(17-3)12(14)10-11/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyASSHFAVSKMTLIH-UHFFFAOYSA-N
MW240.32 g/mol
LogP2.27
Rot. Bonds7

About N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine

N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine (PubChem CID 115201775) has the molecular formula C13H21FN2O and a molecular weight of 240.32 g/mol. Its IUPAC name is N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine
PubChem CID115201775
Molecular FormulaC13H21FN2O
Molecular Weight240.32 g/mol
Exact Mass240.16
IUPAC NameN'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine
SMILESCNCCCCN(C)c1ccc(OC)c(F)c1
InChIInChI=1S/C13H21FN2O/c1-15-8-4-5-9-16(2)11-6-7-13(17-3)12(14)10-11/h6-7,10,15H,4-5,8-9H2,1-3H3
InChIKeyASSHFAVSKMTLIH-UHFFFAOYSA-N
XLogP2.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.32
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-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-(3-fluoro-4-methoxy-N-methylanilino)propanenitrile
CID 115230729
N'-(4-ethoxy-3-methylphenyl)-N,N'-dimethylbutane-1,4-diamine
CID 115201808
N'-(3-fluoro-4-methoxyphenyl)-N',2-dimethylbutane-1,4-diamine
CID 115203044
1-(3-fluoro-4-methoxy-N-methylanilino)propan-2-one
CID 115234535
N'-(3-bromo-4-methoxyphenyl)-N'-methylbutane-1,4-diamine
CID 115201089
N'-(4-ethoxy-3-methylphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 115197781
N'-(4-bromophenyl)-N,N'-dimethylbutane-1,4-diamine
CID 115201768
3-fluoro-4-methoxy-N-methyl-N-(2-piperazin-1-ylethyl)aniline
CID 115230323
N'-(3-chloro-4-ethoxyphenyl)-N,N'-dimethylpropane-1,3-diamine
CID 115197783
N-[[1-(aminomethyl)cyclopropyl]methyl]-3-fluoro-4-methoxy-N-methylaniline
CID 115243951
3-fluoro-4-methoxy-N-methyl-N-(2-morpholin-3-ylethyl)aniline
CID 115238903
1-(3-fluoro-4-methoxyphenyl)-1,3-dimethylurea
CID 115168962

Frequently Asked Questions

What is the IUPAC name of N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine?
The IUPAC name of N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine (CID 115201775) is N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine is CNCCCCN(C)c1ccc(OC)c(F)c1.
What is the InChIKey of N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine?
The InChIKey is ASSHFAVSKMTLIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O/c1-15-8-4-5-9-16(2)11-6-7-13(17-3)12(14)10-11/h6-7,10,15H,4-5,8-9H2,1-3H3.
What are the key properties of N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine?
N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine has a molecular weight of 240.32 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(3-fluoro-4-methoxyphenyl)-N,N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 115201775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).