1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine

C16H25FN2O — CID 82732670

IUPAC1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine
SMILESCCC(N)C(c1cccc(F)c1)N(C)C1CCOC1C
InChIInChI=1S/C16H25FN2O/c1-4-14(18)16(12-6-5-7-13(17)10-12)19(3)15-8-9-20-11(15)2/h5-7,10-11,14-16H,4,8-9,18H2,1-3H3
InChIKeyQZKUOTUDLYTIDU-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.71
Rot. Bonds5

About 1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine

1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine (PubChem CID 82732670) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine.

Molecular Properties

Compound Name1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine
PubChem CID82732670
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine
SMILESCCC(N)C(c1cccc(F)c1)N(C)C1CCOC1C
InChIInChI=1S/C16H25FN2O/c1-4-14(18)16(12-6-5-7-13(17)10-12)19(3)15-8-9-20-11(15)2/h5-7,10-11,14-16H,4,8-9,18H2,1-3H3
InChIKeyQZKUOTUDLYTIDU-UHFFFAOYSA-N
XLogP2.71
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.39
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(3-fluorophenyl)-N'-methyl-N'-(2-methyloxolan-3-yl)ethane-1,2-diamine
CID 107521878
2-N-methyl-2-N-(2-methyloxolan-3-yl)pentane-2,3-diamine
CID 82734283
N-(3-fluorophenyl)-N'-methyl-N'-(2-methyloxolan-3-yl)ethane-1,2-diamine
CID 82754893
3-[[2-amino-1-(3-fluorophenyl)butyl]-methylamino]propan-1-ol
CID 114230118
1-(3-chlorophenyl)-1-N-cyclopropyl-1-N-methylbutane-1,2-diamine
CID 55020028
1-N-methyl-1-N-(4-methylcyclohexyl)-1-(3-methylphenyl)butane-1,2-diamine
CID 63406157
(1S)-1-(3-fluorophenyl)propan-1-amine
CID 40786964
N-[1-(3-fluorophenyl)ethyl]-2-methyloxolan-3-amine
CID 115335511
N-methyl-N-(2-methyloxolan-3-yl)-1-naphthalen-2-ylethane-1,2-diamine
CID 82732716
1-(3-aminophenyl)-2-[methyl-(2-methyloxolan-3-yl)amino]ethanol
CID 82732340
N-[2-[(1S)-1-aminoethyl]-4-fluorophenyl]-N,2-dimethyloxolan-3-amine
CID 82739979
1-(3-chlorophenyl)-1-N-methyl-1-N-(3-methylcyclohexyl)butane-1,2-diamine
CID 63404072

Frequently Asked Questions

What is the IUPAC name of 1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine?
The IUPAC name of 1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine (CID 82732670) is 1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine.
What is the SMILES notation for 1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine?
The canonical SMILES for 1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine is CCC(N)C(c1cccc(F)c1)N(C)C1CCOC1C.
What is the InChIKey of 1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine?
The InChIKey is QZKUOTUDLYTIDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-4-14(18)16(12-6-5-7-13(17)10-12)19(3)15-8-9-20-11(15)2/h5-7,10-11,14-16H,4,8-9,18H2,1-3H3.
What are the key properties of 1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine?
1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine has a molecular weight of 280.39 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-fluorophenyl)-1-N-methyl-1-N-(2-methyloxolan-3-yl)butane-1,2-diamine is sourced from PubChem (CID 82732670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).