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

C16H25FN2O — CID 63727122

IUPAC1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine
SMILESCC(N)C(c1ccc(F)cc1)N(C)CC1CCOCC1
InChIInChI=1S/C16H25FN2O/c1-12(18)16(14-3-5-15(17)6-4-14)19(2)11-13-7-9-20-10-8-13/h3-6,12-13,16H,7-11,18H2,1-2H3
InChIKeyVOMXDQREHZAYQF-UHFFFAOYSA-N
MW280.39 g/mol
LogP2.57
Rot. Bonds5

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

1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine (PubChem CID 63727122) has the molecular formula C16H25FN2O and a molecular weight of 280.39 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine
PubChem CID63727122
Molecular FormulaC16H25FN2O
Molecular Weight280.39 g/mol
Exact Mass280.20
IUPAC Name1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine
SMILESCC(N)C(c1ccc(F)cc1)N(C)CC1CCOCC1
InChIInChI=1S/C16H25FN2O/c1-12(18)16(14-3-5-15(17)6-4-14)19(2)11-13-7-9-20-10-8-13/h3-6,12-13,16H,7-11,18H2,1-2H3
InChIKeyVOMXDQREHZAYQF-UHFFFAOYSA-N
XLogP2.57
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 ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-N-(cyclopropylmethyl)-1-(4-fluorophenyl)-1-N-methylpropane-1,2-diamine
CID 55016538
1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
CID 63726256
4-[(1S)-1-aminoethyl]-N-methyl-N-(oxan-4-ylmethyl)aniline
CID 63711877
N-(cyclopropylmethyl)-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 60985647
1-(4-fluorophenyl)-N,N'-dimethyl-N'-(oxan-4-ylmethyl)propane-1,3-diamine
CID 63713049
1-(4-fluorophenyl)-N,2-dimethyl-N-(piperidin-3-ylmethyl)propan-1-amine
CID 120849617
3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile
CID 55016997
1-(furan-2-yl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
CID 63725736
1-(3-bromophenyl)-1-N-(cyclopropylmethyl)-1-N-methylpropane-1,2-diamine
CID 55019916
1-(3-fluorophenyl)-N'-methyl-N'-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 107521307
1-(4-ethylphenyl)-N-methyl-N-(oxan-4-ylmethyl)ethane-1,2-diamine
CID 63726473
(S)-(4-fluorophenyl)-(oxan-4-yl)methanamine
CID 94891777

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine?
The IUPAC name of 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine (CID 63727122) is 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine is CC(N)C(c1ccc(F)cc1)N(C)CC1CCOCC1.
What is the InChIKey of 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine?
The InChIKey is VOMXDQREHZAYQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25FN2O/c1-12(18)16(14-3-5-15(17)6-4-14)19(2)11-13-7-9-20-10-8-13/h3-6,12-13,16H,7-11,18H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine?
1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine has a molecular weight of 280.39 g/mol, XLogP of 2.57, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine is sourced from PubChem (CID 63727122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).