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

C15H25FN2O — CID 82994195

IUPACN-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCOc1cc(C(C)NCCCCN(C)C)ccc1F
InChIInChI=1S/C15H25FN2O/c1-12(17-9-5-6-10-18(2)3)13-7-8-14(16)15(11-13)19-4/h7-8,11-12,17H,5-6,9-10H2,1-4H3
InChIKeyDYMGIFIACBNBEU-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.83
Rot. Bonds8

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

N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine (PubChem CID 82994195) has the molecular formula C15H25FN2O and a molecular weight of 268.38 g/mol. Its IUPAC name is N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine.

Molecular Properties

Compound NameN-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine
PubChem CID82994195
Molecular FormulaC15H25FN2O
Molecular Weight268.38 g/mol
Exact Mass268.20
IUPAC NameN-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine
SMILESCOc1cc(C(C)NCCCCN(C)C)ccc1F
InChIInChI=1S/C15H25FN2O/c1-12(17-9-5-6-10-18(2)3)13-7-8-14(16)15(11-13)19-4/h7-8,11-12,17H,5-6,9-10H2,1-4H3
InChIKeyDYMGIFIACBNBEU-UHFFFAOYSA-N
XLogP2.83
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.83
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-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N'-methyl-N'-propan-2-ylpropane-1,3-diamine
CID 103881310
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]pentan-1-amine
CID 82993667
3-fluoro-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]propan-1-amine
CID 115894721
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-methylsulfanylbutan-1-amine
CID 115879339
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-4-(2-methoxyethoxy)butan-1-amine
CID 115879210
1-N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-2-N,2-N-dimethylpropane-1,2-diamine
CID 82994461
3-[2-[1-(4-fluoro-3-methoxyphenyl)ethylamino]ethyl]-1,1-dimethylurea
CID 83116462
N-(2-ethoxyethyl)-1-(4-fluoro-3-methoxyphenyl)ethanamine
CID 82994797
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-3-(5-methyl-1H-pyrazol-4-yl)propan-1-amine
CID 82991380
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfinylethyl)ethanamine
CID 115879329
1-(4-fluoro-3-methoxyphenyl)-N-(2-methylsulfonylethyl)ethanamine
CID 82994028
N-[1-(4-chloro-3-fluorophenyl)ethyl]-N',N'-dimethylpropane-1,3-diamine
CID 82994703

Frequently Asked Questions

What is the IUPAC name of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine?
The IUPAC name of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine (CID 82994195) is N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine.
What is the SMILES notation for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine?
The canonical SMILES for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine is COc1cc(C(C)NCCCCN(C)C)ccc1F.
What is the InChIKey of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine?
The InChIKey is DYMGIFIACBNBEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O/c1-12(17-9-5-6-10-18(2)3)13-7-8-14(16)15(11-13)19-4/h7-8,11-12,17H,5-6,9-10H2,1-4H3.
What are the key properties of N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine?
N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine has a molecular weight of 268.38 g/mol, XLogP of 2.83, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(4-fluoro-3-methoxyphenyl)ethyl]-N',N'-dimethylbutane-1,4-diamine is sourced from PubChem (CID 82994195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).