N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine

C16H17BrF2N2 — CID 61415951

IUPACN-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1cccc(Br)c1)C(CN)c1ccc(F)cc1F
InChIInChI=1S/C16H17BrF2N2/c1-21(10-11-3-2-4-12(17)7-11)16(9-20)14-6-5-13(18)8-15(14)19/h2-8,16H,9-10,20H2,1H3
InChIKeyRZXFPRVEEHMELF-UHFFFAOYSA-N
MW355.23 g/mol
LogP3.86
Rot. Bonds5

About N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine

N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine (PubChem CID 61415951) has the molecular formula C16H17BrF2N2 and a molecular weight of 355.23 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine
PubChem CID61415951
Molecular FormulaC16H17BrF2N2
Molecular Weight355.23 g/mol
Exact Mass354.05
IUPAC NameN-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine
SMILESCN(Cc1cccc(Br)c1)C(CN)c1ccc(F)cc1F
InChIInChI=1S/C16H17BrF2N2/c1-21(10-11-3-2-4-12(17)7-11)16(9-20)14-6-5-13(18)8-15(14)19/h2-8,16H,9-10,20H2,1H3
InChIKeyRZXFPRVEEHMELF-UHFFFAOYSA-N
XLogP3.86
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.23
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

N-[(3-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842951
N-benzyl-1-(4-bromo-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 43364608
1-(4-bromo-2-fluorophenyl)-N-[(3-chlorophenyl)methyl]-N-methylethane-1,2-diamine
CID 61413518
N-[(3-bromophenyl)methyl]-1-(3-fluorophenyl)-N-methylethane-1,2-diamine
CID 61415282
1-(2-fluorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43211967
N-[(3-bromophenyl)methyl]-1-(2-methoxyphenyl)-N-methylethane-1,2-diamine
CID 61415283
N-[(3-bromophenyl)methyl]-1-(3,5-dichlorophenyl)-N-methylethane-1,2-diamine
CID 63471937
N-[(4-bromophenyl)methyl]-1-(4-chloro-2-fluorophenyl)-N-methylethane-1,2-diamine
CID 114842949
1-(2,4-difluorophenyl)-N-methyl-N-propylethane-1,2-diamine
CID 43271035
N-[(3-bromophenyl)methyl]-1-(furan-3-yl)-N-methylethane-1,2-diamine
CID 63208098
N-[(3-bromophenyl)methyl]-1-(4,5-dibromofuran-2-yl)-N-methylethane-1,2-diamine
CID 62085068
1-(2,6-dichlorophenyl)-N-[(3-fluorophenyl)methyl]-N-methylethane-1,2-diamine
CID 43110178

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine?
The IUPAC name of N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine (CID 61415951) is N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine?
The canonical SMILES for N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine is CN(Cc1cccc(Br)c1)C(CN)c1ccc(F)cc1F.
What is the InChIKey of N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine?
The InChIKey is RZXFPRVEEHMELF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrF2N2/c1-21(10-11-3-2-4-12(17)7-11)16(9-20)14-6-5-13(18)8-15(14)19/h2-8,16H,9-10,20H2,1H3.
What are the key properties of N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine?
N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine has a molecular weight of 355.23 g/mol, XLogP of 3.86, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-1-(2,4-difluorophenyl)-N-methylethane-1,2-diamine is sourced from PubChem (CID 61415951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).