N'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

C17H29BrFN3 — CID 2058146

IUPACN'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN(CCCN(C)C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H29BrFN3/c1-20(2)9-5-11-22(12-6-10-21(3)4)14-15-7-8-17(19)16(18)13-15/h7-8,13H,5-6,9-12,14H2,1-4H3
InChIKeyQIEREODBIOZWBT-UHFFFAOYSA-N
MW374.34 g/mol
LogP3.29
Rot. Bonds10

About N'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine

N'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (PubChem CID 2058146) has the molecular formula C17H29BrFN3 and a molecular weight of 374.34 g/mol. Its IUPAC name is N'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
PubChem CID2058146
Molecular FormulaC17H29BrFN3
Molecular Weight374.34 g/mol
Exact Mass373.15
IUPAC NameN'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN(CCCN(C)C)Cc1ccc(F)c(Br)c1
InChIInChI=1S/C17H29BrFN3/c1-20(2)9-5-11-22(12-6-10-21(3)4)14-15-7-8-17(19)16(18)13-15/h7-8,13H,5-6,9-12,14H2,1-4H3
InChIKeyQIEREODBIOZWBT-UHFFFAOYSA-N
XLogP3.29
TPSA9.72 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.34
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The IUPAC name of N'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine (CID 2058146) is N'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine.
What is the SMILES notation for N'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The canonical SMILES for N'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is CN(C)CCCN(CCCN(C)C)Cc1ccc(F)c(Br)c1.
What is the InChIKey of N'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
The InChIKey is QIEREODBIOZWBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H29BrFN3/c1-20(2)9-5-11-22(12-6-10-21(3)4)14-15-7-8-17(19)16(18)13-15/h7-8,13H,5-6,9-12,14H2,1-4H3.
What are the key properties of N'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine?
N'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine has a molecular weight of 374.34 g/mol, XLogP of 3.29, 10 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3-bromo-4-fluorophenyl)methyl]-N'-[3-(dimethylamino)propyl]-N,N-dimethylpropane-1,3-diamine is sourced from PubChem (CID 2058146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).