3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine

C17H27FN2O — CID 114831430

IUPAC3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine
SMILESCN(CC1CCOCC1)C(C)(CN)Cc1cccc(F)c1
InChIInChI=1S/C17H27FN2O/c1-17(13-19,11-15-4-3-5-16(18)10-15)20(2)12-14-6-8-21-9-7-14/h3-5,10,14H,6-9,11-13,19H2,1-2H3
InChIKeyYZHORUYSSNCCJI-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.44
Rot. Bonds6

About 3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine

3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine (PubChem CID 114831430) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine.

Molecular Properties

Compound Name3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine
PubChem CID114831430
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine
SMILESCN(CC1CCOCC1)C(C)(CN)Cc1cccc(F)c1
InChIInChI=1S/C17H27FN2O/c1-17(13-19,11-15-4-3-5-16(18)10-15)20(2)12-14-6-8-21-9-7-14/h3-5,10,14H,6-9,11-13,19H2,1-2H3
InChIKeyYZHORUYSSNCCJI-UHFFFAOYSA-N
XLogP2.44
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.41
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-N-(cyclopentylmethyl)-3-(3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 114831415
2-N-(cyclopropylmethyl)-2-N,2-dimethyl-3-phenylpropane-1,2-diamine
CID 114993617
2-N-(cyclobutylmethyl)-3-(4-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 114831363
2-N-[3-(dimethylamino)propyl]-3-(3-fluorophenyl)-2-N,2-dimethylpropane-1,2-diamine
CID 114831424
3-(3-fluorophenyl)-2-N-(furan-3-ylmethyl)-2-N,2-dimethylpropane-1,2-diamine
CID 114831179
3-[(3-fluorophenyl)methyl]-1-methyl-1-(oxan-4-ylmethyl)urea
CID 91914985
2-N-cyclohexyl-2-N-ethyl-3-(3-fluorophenyl)-2-methylpropane-1,2-diamine
CID 114831000
3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-[(1-methylpyrazol-4-yl)methyl]propane-1,2-diamine
CID 114831216
2-N-ethyl-3-(3-fluorophenyl)-2-methyl-2-N-propan-2-ylpropane-1,2-diamine
CID 114831044
2-N,2-N-dibutyl-3-(3-fluorophenyl)-2-methylpropane-1,2-diamine
CID 114831034
2-N-ethyl-3-(3-fluorophenyl)-2-methyl-2-N-phenylpropane-1,2-diamine
CID 114831009
1-(3-fluorophenyl)-N'-methyl-N'-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 107521307

Frequently Asked Questions

What is the IUPAC name of 3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine?
The IUPAC name of 3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine (CID 114831430) is 3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine.
What is the SMILES notation for 3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine?
The canonical SMILES for 3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine is CN(CC1CCOCC1)C(C)(CN)Cc1cccc(F)c1.
What is the InChIKey of 3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine?
The InChIKey is YZHORUYSSNCCJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-17(13-19,11-15-4-3-5-16(18)10-15)20(2)12-14-6-8-21-9-7-14/h3-5,10,14H,6-9,11-13,19H2,1-2H3.
What are the key properties of 3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine?
3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine has a molecular weight of 294.41 g/mol, XLogP of 2.44, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-2-N,2-dimethyl-2-N-(oxan-4-ylmethyl)propane-1,2-diamine is sourced from PubChem (CID 114831430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).