2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride

C13H22ClFN2O — CID 120840428

IUPAC2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
SMILESCCOc1ccc(CN(C)C(C)CN)cc1F.Cl
InChIInChI=1S/C13H21FN2O.ClH/c1-4-17-13-6-5-11(7-12(13)14)9-16(3)10(2)8-15;/h5-7,10H,4,8-9,15H2,1-3H3;1H
InChIKeyLCHPWOOVVAIOJZ-UHFFFAOYSA-N
MW276.78 g/mol
LogP2.43
Rot. Bonds6

About 2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride

2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride (PubChem CID 120840428) has the molecular formula C13H22ClFN2O and a molecular weight of 276.78 g/mol. Its IUPAC name is 2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
PubChem CID120840428
Molecular FormulaC13H22ClFN2O
Molecular Weight276.78 g/mol
Exact Mass276.14
IUPAC Name2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride
SMILESCCOc1ccc(CN(C)C(C)CN)cc1F.Cl
InChIInChI=1S/C13H21FN2O.ClH/c1-4-17-13-6-5-11(7-12(13)14)9-16(3)10(2)8-15;/h5-7,10H,4,8-9,15H2,1-3H3;1H
InChIKeyLCHPWOOVVAIOJZ-UHFFFAOYSA-N
XLogP2.43
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.78
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride?
The IUPAC name of 2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride (CID 120840428) is 2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride.
What is the SMILES notation for 2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride?
The canonical SMILES for 2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride is CCOc1ccc(CN(C)C(C)CN)cc1F.Cl.
What is the InChIKey of 2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride?
The InChIKey is LCHPWOOVVAIOJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21FN2O.ClH/c1-4-17-13-6-5-11(7-12(13)14)9-16(3)10(2)8-15;/h5-7,10H,4,8-9,15H2,1-3H3;1H.
What are the key properties of 2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride?
2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride has a molecular weight of 276.78 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(4-ethoxy-3-fluorophenyl)methyl]-2-N-methylpropane-1,2-diamine;hydrochloride is sourced from PubChem (CID 120840428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).