1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine

C14H18F2N4O — CID 105038764

IUPAC1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1ccccc1OC(F)F
InChIInChI=1S/C14H18F2N4O/c1-3-8-20-11(9-18-19-20)13(17-2)10-6-4-5-7-12(10)21-14(15)16/h4-7,9,13-14,17H,3,8H2,1-2H3
InChIKeyBUKXNZZOEDHKEA-UHFFFAOYSA-N
MW296.32 g/mol
LogP2.60
Rot. Bonds7

About 1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine

1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine (PubChem CID 105038764) has the molecular formula C14H18F2N4O and a molecular weight of 296.32 g/mol. Its IUPAC name is 1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine.

Molecular Properties

Compound Name1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine
PubChem CID105038764
Molecular FormulaC14H18F2N4O
Molecular Weight296.32 g/mol
Exact Mass296.14
IUPAC Name1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine
SMILESCCCn1nncc1C(NC)c1ccccc1OC(F)F
InChIInChI=1S/C14H18F2N4O/c1-3-8-20-11(9-18-19-20)13(17-2)10-6-4-5-7-12(10)21-14(15)16/h4-7,9,13-14,17H,3,8H2,1-2H3
InChIKeyBUKXNZZOEDHKEA-UHFFFAOYSA-N
XLogP2.60
TPSA51.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.32
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[3-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038760
N-[(2-methoxyphenyl)-(3-propyltriazol-4-yl)methyl]propan-1-amine
CID 114686864
1-(2,6-difluorophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688524
N-methyl-1-(3-propyltriazol-4-yl)-1-(2,3,4-trifluorophenyl)methanamine
CID 105038832
1-(1-benzofuran-3-yl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114688965
N-methyl-1-(1-methylindazol-3-yl)-1-(3-propyltriazol-4-yl)methanamine
CID 103128167
1-(2-fluoro-5-methylphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038680
N-methyl-1-(3-methyl-2-pyridinyl)-1-(3-propyltriazol-4-yl)methanamine
CID 114687409
N-methyl-1-naphthalen-2-yl-1-(3-propyltriazol-4-yl)methanamine
CID 114687541
1-(4-methoxyphenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 114686853
N-methyl-1-(3-propyltriazol-4-yl)-1-quinolin-2-ylmethanamine
CID 114687701
1-(2,5-dibromophenyl)-N-methyl-1-(3-propyltriazol-4-yl)methanamine
CID 105038962

Frequently Asked Questions

What is the IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The IUPAC name of 1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine (CID 105038764) is 1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine.
What is the SMILES notation for 1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The canonical SMILES for 1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine is CCCn1nncc1C(NC)c1ccccc1OC(F)F.
What is the InChIKey of 1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
The InChIKey is BUKXNZZOEDHKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18F2N4O/c1-3-8-20-11(9-18-19-20)13(17-2)10-6-4-5-7-12(10)21-14(15)16/h4-7,9,13-14,17H,3,8H2,1-2H3.
What are the key properties of 1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine?
1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine has a molecular weight of 296.32 g/mol, XLogP of 2.60, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(difluoromethoxy)phenyl]-N-methyl-1-(3-propyltriazol-4-yl)methanamine is sourced from PubChem (CID 105038764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).