1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine

C12H18F2N2 — CID 43271010

IUPAC1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine
SMILESCCCN(C)C(CN)c1ccc(F)c(F)c1
InChIInChI=1S/C12H18F2N2/c1-3-6-16(2)12(8-15)9-4-5-10(13)11(14)7-9/h4-5,7,12H,3,6,8,15H2,1-2H3
InChIKeyKAHJMECYLDCDJU-UHFFFAOYSA-N
MW228.29 g/mol
LogP2.31
Rot. Bonds5

About 1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine

1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine (PubChem CID 43271010) has the molecular formula C12H18F2N2 and a molecular weight of 228.29 g/mol. Its IUPAC name is 1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine.

Molecular Properties

Compound Name1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine
PubChem CID43271010
Molecular FormulaC12H18F2N2
Molecular Weight228.29 g/mol
Exact Mass228.14
IUPAC Name1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine
SMILESCCCN(C)C(CN)c1ccc(F)c(F)c1
InChIInChI=1S/C12H18F2N2/c1-3-6-16(2)12(8-15)9-4-5-10(13)11(14)7-9/h4-5,7,12H,3,6,8,15H2,1-2H3
InChIKeyKAHJMECYLDCDJU-UHFFFAOYSA-N
XLogP2.31
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.29
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(4-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271043
N-cyclopropyl-1-(3,4-difluorophenyl)-N-propylethane-1,2-diamine
CID 43270167
1-(3,4-difluorophenyl)-N-methyl-N-pentan-2-ylethane-1,2-diamine
CID 43571841
1-(5-chloro-2-fluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 114842862
1-(3,4-difluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43211937
1-(2,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271035
1-(3,4-difluorophenyl)-N-methyl-N-(thiophen-2-ylmethyl)ethane-1,2-diamine
CID 43527395
1-(3,4-difluorophenyl)-N-(3,3-dimethylbutan-2-yl)-N-methylethane-1,2-diamine
CID 55011696
1-(3-chloro-4-fluorophenyl)-N,N-dipropylethane-1,2-diamine
CID 81145990
N-[(5-chlorothiophen-2-yl)methyl]-1-(3,4-difluorophenyl)-N-methylethane-1,2-diamine
CID 61438832
1-(3-bromo-4-fluorophenyl)-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 61427687
N-cyclohexyl-1-(3,4-difluorophenyl)-N-methylethane-1,2-diamine
CID 16783993

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine?
The IUPAC name of 1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine (CID 43271010) is 1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine.
What is the SMILES notation for 1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine?
The canonical SMILES for 1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine is CCCN(C)C(CN)c1ccc(F)c(F)c1.
What is the InChIKey of 1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine?
The InChIKey is KAHJMECYLDCDJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18F2N2/c1-3-6-16(2)12(8-15)9-4-5-10(13)11(14)7-9/h4-5,7,12H,3,6,8,15H2,1-2H3.
What are the key properties of 1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine?
1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine has a molecular weight of 228.29 g/mol, XLogP of 2.31, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine is sourced from PubChem (CID 43271010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).