N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine

C14H23FN2O — CID 113453546

IUPACN-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCOc1cccc(CNCCCCN(C)C)c1F
InChIInChI=1S/C14H23FN2O/c1-17(2)10-5-4-9-16-11-12-7-6-8-13(18-3)14(12)15/h6-8,16H,4-5,9-11H2,1-3H3
InChIKeyPMHOXZWWAXVYGU-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.27
Rot. Bonds8

About N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine

N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine (PubChem CID 113453546) has the molecular formula C14H23FN2O and a molecular weight of 254.35 g/mol. Its IUPAC name is N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
PubChem CID113453546
Molecular FormulaC14H23FN2O
Molecular Weight254.35 g/mol
Exact Mass254.18
IUPAC NameN-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCOc1cccc(CNCCCCN(C)C)c1F
InChIInChI=1S/C14H23FN2O/c1-17(2)10-5-4-9-16-11-12-7-6-8-13(18-3)14(12)15/h6-8,16H,4-5,9-11H2,1-3H3
InChIKeyPMHOXZWWAXVYGU-UHFFFAOYSA-N
XLogP2.27
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(2-fluoro-3-methoxyphenyl)methyl]-N'-(2-methoxyethyl)-N'-methylethane-1,2-diamine
CID 104791785
5-[(2-fluoro-3-methoxyphenyl)methylamino]pentanamide
CID 114162271
N-[(2-fluoro-3-methoxyphenyl)methyl]prop-2-en-1-amine
CID 104791408
N-[(3-bromo-2-fluorophenyl)methyl]-N',N'-dimethylpropane-1,3-diamine
CID 107951105
1-N-[(2-fluoro-3-methoxyphenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 113453542
1-(2-fluoro-3-methoxyphenyl)-N-[(2-methylphenyl)methyl]methanamine
CID 104791604
3-[(2-fluoro-3-methoxyphenyl)methylamino]-N-methylpropanamide
CID 104791725
2-cyclopentyl-N-[(2-fluoro-3-methoxyphenyl)methyl]ethanamine
CID 104791607
N-chloro-1-(2-fluoro-3-methoxyphenyl)methanamine
CID 89169985
4-[(2-fluoro-3-methoxyphenyl)methylamino]-1-methoxybutan-2-ol
CID 114163606
N-[(2-fluoro-3-methoxyphenyl)methyl]-1-(4-methylphenyl)methanamine
CID 104791514
1-[(2-fluoro-3-methoxyphenyl)methylamino]-2-methylpropan-2-ol
CID 104791866

Frequently Asked Questions

What is the IUPAC name of N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine (CID 113453546) is N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine is COc1cccc(CNCCCCN(C)C)c1F.
What is the InChIKey of N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is PMHOXZWWAXVYGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23FN2O/c1-17(2)10-5-4-9-16-11-12-7-6-8-13(18-3)14(12)15/h6-8,16H,4-5,9-11H2,1-3H3.
What are the key properties of N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine?
N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 254.35 g/mol, XLogP of 2.27, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-fluoro-3-methoxyphenyl)methyl]-N',N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 113453546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).