3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine

C14H22BrFN2 — CID 79093212

IUPAC3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
SMILESCCCNC(Cc1cc(Br)ccc1F)CN(C)C
InChIInChI=1S/C14H22BrFN2/c1-4-7-17-13(10-18(2)3)9-11-8-12(15)5-6-14(11)16/h5-6,8,13,17H,4,7,9-10H2,1-3H3
InChIKeyXBLDYJLYIOXCSG-UHFFFAOYSA-N
MW317.25 g/mol
LogP3.06
Rot. Bonds7

About 3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine

3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine (PubChem CID 79093212) has the molecular formula C14H22BrFN2 and a molecular weight of 317.25 g/mol. Its IUPAC name is 3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine.

Molecular Properties

Compound Name3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
PubChem CID79093212
Molecular FormulaC14H22BrFN2
Molecular Weight317.25 g/mol
Exact Mass316.10
IUPAC Name3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
SMILESCCCNC(Cc1cc(Br)ccc1F)CN(C)C
InChIInChI=1S/C14H22BrFN2/c1-4-7-17-13(10-18(2)3)9-11-8-12(15)5-6-14(11)16/h5-6,8,13,17H,4,7,9-10H2,1-3H3
InChIKeyXBLDYJLYIOXCSG-UHFFFAOYSA-N
XLogP3.06
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.25
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(5-bromo-2-fluorophenyl)-4,4-dimethyl-N-propylpentan-2-amine
CID 63890254
1-(5-bromo-2-fluorophenyl)-N-propyl-3-propylsulfanylpropan-2-amine
CID 65128761
1-(5-bromo-2-fluorophenyl)-4-propoxy-N-propylbutan-2-amine
CID 105131969
3-(5-fluoro-2-methylphenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 105374110
3-(4-bromo-2-fluorophenyl)-1-N,1-N,2-N-trimethylpropane-1,2-diamine
CID 79093587
3-(5-bromo-2-pyridinyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 113455051
N-[2-(5-bromo-2-fluorophenyl)-1-pyridin-4-ylethyl]propan-1-amine
CID 62601872
3-(5-bromo-2-fluorophenyl)-2-methyl-N-propylpropan-1-amine
CID 62529881
3-(5-bromothiophen-2-yl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 79089490
4-(5-bromo-2-fluorophenyl)-N-ethyl-3-methylbutan-2-amine
CID 60995995
3-(3-bromothiophen-2-yl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine
CID 79088293
1-(5-bromo-2-fluorophenyl)-N,4-dimethylhexan-2-amine
CID 115839350

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine?
The IUPAC name of 3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine (CID 79093212) is 3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine.
What is the SMILES notation for 3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine?
The canonical SMILES for 3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine is CCCNC(Cc1cc(Br)ccc1F)CN(C)C.
What is the InChIKey of 3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine?
The InChIKey is XBLDYJLYIOXCSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22BrFN2/c1-4-7-17-13(10-18(2)3)9-11-8-12(15)5-6-14(11)16/h5-6,8,13,17H,4,7,9-10H2,1-3H3.
What are the key properties of 3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine?
3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine has a molecular weight of 317.25 g/mol, XLogP of 3.06, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-fluorophenyl)-1-N,1-N-dimethyl-2-N-propylpropane-1,2-diamine is sourced from PubChem (CID 79093212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).