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

C17H27FN2O — CID 63726256

IUPAC1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
SMILESCCC(N)C(c1ccc(F)cc1)N(C)CC1CCOCC1
InChIInChI=1S/C17H27FN2O/c1-3-16(19)17(14-4-6-15(18)7-5-14)20(2)12-13-8-10-21-11-9-13/h4-7,13,16-17H,3,8-12,19H2,1-2H3
InChIKeyAIXNINONAXOJGG-UHFFFAOYSA-N
MW294.41 g/mol
LogP2.96
Rot. Bonds6

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

1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine (PubChem CID 63726256) has the molecular formula C17H27FN2O and a molecular weight of 294.41 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
PubChem CID63726256
Molecular FormulaC17H27FN2O
Molecular Weight294.41 g/mol
Exact Mass294.21
IUPAC Name1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
SMILESCCC(N)C(c1ccc(F)cc1)N(C)CC1CCOCC1
InChIInChI=1S/C17H27FN2O/c1-3-16(19)17(14-4-6-15(18)7-5-14)20(2)12-13-8-10-21-11-9-13/h4-7,13,16-17H,3,8-12,19H2,1-2H3
InChIKeyAIXNINONAXOJGG-UHFFFAOYSA-N
XLogP2.96
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 ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)propane-1,2-diamine
CID 63727122
1-(4-chlorophenyl)-1-N-(cyclopropylmethyl)-1-N-methylbutane-1,2-diamine
CID 55015238
1-(furan-2-yl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
CID 63725736
1-N-(cyclopropylmethyl)-1-(4-fluorophenyl)-1-N-methylpropane-1,2-diamine
CID 55016538
1-N-methyl-1-(4-methylphenyl)-1-N-(oxan-3-ylmethyl)butane-1,2-diamine
CID 63727618
1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine
CID 79304730
1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine
CID 81052895
4-[1-[methyl(oxan-4-ylmethyl)amino]propyl]phenol
CID 82981409
1-N-(cyclopentylmethyl)-1-(2-fluorophenyl)-1-N-methylbutane-1,2-diamine
CID 63633108
1-N-(cyclobutylmethyl)-1-N-methyl-1-(3-methylphenyl)butane-1,2-diamine
CID 62861456
N-(cyclopropylmethyl)-1-(4-fluorophenyl)-N-methylethane-1,2-diamine
CID 60985647
1-(4-fluorophenyl)-N-methyl-N-(piperidin-4-ylmethyl)propan-1-amine
CID 79707251

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine?
The IUPAC name of 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine (CID 63726256) is 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine.
What is the SMILES notation for 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine?
The canonical SMILES for 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine is CCC(N)C(c1ccc(F)cc1)N(C)CC1CCOCC1.
What is the InChIKey of 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine?
The InChIKey is AIXNINONAXOJGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN2O/c1-3-16(19)17(14-4-6-15(18)7-5-14)20(2)12-13-8-10-21-11-9-13/h4-7,13,16-17H,3,8-12,19H2,1-2H3.
What are the key properties of 1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine?
1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine has a molecular weight of 294.41 g/mol, XLogP of 2.96, 6 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)butane-1,2-diamine is sourced from PubChem (CID 63726256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).