1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine

C15H25FN2O — CID 81052895

IUPAC1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine
SMILESCCOCCN(C)C(c1ccc(F)cc1)C(N)CC
InChIInChI=1S/C15H25FN2O/c1-4-14(17)15(18(3)10-11-19-5-2)12-6-8-13(16)9-7-12/h6-9,14-15H,4-5,10-11,17H2,1-3H3
InChIKeyXQBDQODSQCHGCI-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.57
Rot. Bonds8

About 1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine

1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine (PubChem CID 81052895) has the molecular formula C15H25FN2O and a molecular weight of 268.38 g/mol. Its IUPAC name is 1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine.

Molecular Properties

Compound Name1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine
PubChem CID81052895
Molecular FormulaC15H25FN2O
Molecular Weight268.38 g/mol
Exact Mass268.20
IUPAC Name1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine
SMILESCCOCCN(C)C(c1ccc(F)cc1)C(N)CC
InChIInChI=1S/C15H25FN2O/c1-4-14(17)15(18(3)10-11-19-5-2)12-6-8-13(16)9-7-12/h6-9,14-15H,4-5,10-11,17H2,1-3H3
InChIKeyXQBDQODSQCHGCI-UHFFFAOYSA-N
XLogP2.57
TPSA38.49 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 ≤ 52.57
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

1-N-(2-ethoxyethyl)-1-(3-methoxyphenyl)-1-N-methylbutane-1,2-diamine
CID 81053839
1-(4-fluorophenyl)-1-N-methyl-1-N-(2-thiophen-2-ylethyl)butane-1,2-diamine
CID 79472689
1-(4-fluorophenyl)-1-N-(2-methoxyethyl)-1-N-propan-2-ylbutane-1,2-diamine
CID 82948070
1-(4-chlorophenyl)-1-N-(2-ethoxyethyl)-1-N-ethylbutane-1,2-diamine
CID 63696821
1-(4-fluorophenyl)-1-N-methyl-1-N-(oxan-4-ylmethyl)butane-1,2-diamine
CID 63726256
1-(4-fluorophenyl)-1-N-methyl-1-N-[(1-methylpyrrolidin-2-yl)methyl]butane-1,2-diamine
CID 79304730
N'-(2-ethoxyethyl)-N-ethyl-1-(4-fluorophenyl)-N'-methylpropane-1,3-diamine
CID 81074409
2-N,2-N-bis(2-ethoxyethyl)pentane-2,3-diamine
CID 82965078
1-(3,4-difluorophenyl)-N'-(2-ethoxyethyl)-N'-methylethane-1,2-diamine
CID 107521822
2-[2-ethoxyethyl(methyl)amino]-1-(4-fluorophenyl)ethanone
CID 81056894
3-[[2-amino-1-(4-fluorophenyl)propyl]-methylamino]propanenitrile
CID 55016997
1-N,1-N-bis(2-ethoxyethyl)-1-pyridin-4-ylpropane-1,2-diamine
CID 82960632

Frequently Asked Questions

What is the IUPAC name of 1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine?
The IUPAC name of 1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine (CID 81052895) is 1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine.
What is the SMILES notation for 1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine?
The canonical SMILES for 1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine is CCOCCN(C)C(c1ccc(F)cc1)C(N)CC.
What is the InChIKey of 1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine?
The InChIKey is XQBDQODSQCHGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25FN2O/c1-4-14(17)15(18(3)10-11-19-5-2)12-6-8-13(16)9-7-12/h6-9,14-15H,4-5,10-11,17H2,1-3H3.
What are the key properties of 1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine?
1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine has a molecular weight of 268.38 g/mol, XLogP of 2.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-ethoxyethyl)-1-(4-fluorophenyl)-1-N-methylbutane-1,2-diamine is sourced from PubChem (CID 81052895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).