1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine

C13H20F2N2O — CID 115205186

IUPAC1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine
SMILESCOc1cc(F)c(NCCCC(C)(C)N)cc1F
InChIInChI=1S/C13H20F2N2O/c1-13(2,16)5-4-6-17-11-7-10(15)12(18-3)8-9(11)14/h7-8,17H,4-6,16H2,1-3H3
InChIKeyAKMOEUMFXYAKGF-UHFFFAOYSA-N
MW258.31 g/mol
LogP2.90
Rot. Bonds6

About 1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine

1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine (PubChem CID 115205186) has the molecular formula C13H20F2N2O and a molecular weight of 258.31 g/mol. Its IUPAC name is 1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine.

Molecular Properties

Compound Name1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine
PubChem CID115205186
Molecular FormulaC13H20F2N2O
Molecular Weight258.31 g/mol
Exact Mass258.15
IUPAC Name1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine
SMILESCOc1cc(F)c(NCCCC(C)(C)N)cc1F
InChIInChI=1S/C13H20F2N2O/c1-13(2,16)5-4-6-17-11-7-10(15)12(18-3)8-9(11)14/h7-8,17H,4-6,16H2,1-3H3
InChIKeyAKMOEUMFXYAKGF-UHFFFAOYSA-N
XLogP2.90
TPSA47.28 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.31
LogP ≤ 52.90
H-Bond Donors ≤ 52
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'}

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Related Compounds

1-N-(2,5-difluoro-4-methoxyphenyl)-3-methylbutane-1,3-diamine
CID 115200419
1-N-(7-fluoro-6-methoxyquinolin-4-yl)-4-methylpentane-1,4-diamine
CID 167836399
2-(2,5-difluoro-4-methoxyanilino)ethanol
CID 82648067
1-N-(5-chloro-2-fluorophenyl)-4-methylpentane-1,4-diamine
CID 115205164
2,5-difluoro-4-methoxy-N-(2,2,2-trifluoroethyl)aniline
CID 115257699
N-(chloromethyl)-2,5-difluoro-4-methoxyaniline
CID 115262759
1-(2,5-difluoro-4-methoxyphenyl)-2-methylpropan-2-amine
CID 82648003
2,5-difluoro-4-methoxy-N-methylaniline
CID 82648042
3-(2,5-difluoro-4-methoxyanilino)-2,2-dimethylpropanoic acid
CID 115136445
4-(2-amino-4-fluoro-5-methoxyanilino)butan-1-ol
CID 106840294
3-(2,5-difluoro-4-methoxyanilino)propane-1,2-diol
CID 115121931
1-N-(4-fluoro-3-methylphenyl)-4-methylpentane-1,4-diamine
CID 115205113

Frequently Asked Questions

What is the IUPAC name of 1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine?
The IUPAC name of 1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine (CID 115205186) is 1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine.
What is the SMILES notation for 1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine?
The canonical SMILES for 1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine is COc1cc(F)c(NCCCC(C)(C)N)cc1F.
What is the InChIKey of 1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine?
The InChIKey is AKMOEUMFXYAKGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F2N2O/c1-13(2,16)5-4-6-17-11-7-10(15)12(18-3)8-9(11)14/h7-8,17H,4-6,16H2,1-3H3.
What are the key properties of 1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine?
1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine has a molecular weight of 258.31 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2,5-difluoro-4-methoxyphenyl)-4-methylpentane-1,4-diamine is sourced from PubChem (CID 115205186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).