1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine

C14H17F2N3O — CID 63000114

IUPAC1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cncn1C)c1ccccc1OC(F)F
InChIInChI=1S/C14H17F2N3O/c1-10(18-8-11-7-17-9-19(11)2)12-5-3-4-6-13(12)20-14(15)16/h3-7,9-10,14,18H,8H2,1-2H3
InChIKeyVVRRBZZSKJWDTO-UHFFFAOYSA-N
MW281.31 g/mol
LogP2.87
Rot. Bonds6

About 1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine

1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine (PubChem CID 63000114) has the molecular formula C14H17F2N3O and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine
PubChem CID63000114
Molecular FormulaC14H17F2N3O
Molecular Weight281.31 g/mol
Exact Mass281.13
IUPAC Name1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine
SMILESCC(NCc1cncn1C)c1ccccc1OC(F)F
InChIInChI=1S/C14H17F2N3O/c1-10(18-8-11-7-17-9-19(11)2)12-5-3-4-6-13(12)20-14(15)16/h3-7,9-10,14,18H,8H2,1-2H3
InChIKeyVVRRBZZSKJWDTO-UHFFFAOYSA-N
XLogP2.87
TPSA39.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 62997890
1-[2-(difluoromethoxy)phenyl]-N-[(2-methyl-1,3-thiazol-5-yl)methyl]ethanamine
CID 60777482
1-(4-fluorophenyl)-N-[(3-methylimidazol-4-yl)methyl]ethanamine
CID 62997912
N-[(5-bromo-3-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine
CID 115900140
(1S)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-2-ylethanamine
CID 78921600
1-[2-(difluoromethoxy)phenyl]-N-(2-phenylethyl)ethanamine
CID 43194104
N-[(3-methylimidazol-4-yl)methyl]-1-(4-propan-2-yloxyphenyl)ethanamine
CID 63002109
1-[2-(difluoromethoxy)phenyl]-N-(thiophen-2-ylmethyl)ethanamine
CID 43204729
N-[(6-bromo-2-pyridinyl)methyl]-1-[2-(difluoromethoxy)phenyl]ethanamine
CID 115938017
1-[1-[2-(difluoromethoxy)phenyl]ethylamino]propan-2-ol
CID 43499370
(1R)-N-[(3-methylimidazol-4-yl)methyl]-1-pyridin-4-ylethanamine
CID 81405813
4-[1-[2-(difluoromethoxy)phenyl]ethylamino]butan-1-ol
CID 106840787

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine (CID 63000114) is 1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine is CC(NCc1cncn1C)c1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
The InChIKey is VVRRBZZSKJWDTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17F2N3O/c1-10(18-8-11-7-17-9-19(11)2)12-5-3-4-6-13(12)20-14(15)16/h3-7,9-10,14,18H,8H2,1-2H3.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine?
1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine has a molecular weight of 281.31 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-N-[(3-methylimidazol-4-yl)methyl]ethanamine is sourced from PubChem (CID 63000114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).