N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

C13H21Br2N3O — CID 55032641

IUPACN-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCNCc2cc(Br)c(Br)o2)CC1
InChIInChI=1S/C13H21Br2N3O/c1-17-5-7-18(8-6-17)4-2-3-16-10-11-9-12(14)13(15)19-11/h9,16H,2-8,10H2,1H3
InChIKeyFRXFYBMFBIENFZ-UHFFFAOYSA-N
MW395.14 g/mol
LogP2.53
Rot. Bonds6

About N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine

N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (PubChem CID 55032641) has the molecular formula C13H21Br2N3O and a molecular weight of 395.14 g/mol. Its IUPAC name is N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.

Molecular Properties

Compound NameN-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
PubChem CID55032641
Molecular FormulaC13H21Br2N3O
Molecular Weight395.14 g/mol
Exact Mass393.01
IUPAC NameN-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
SMILESCN1CCN(CCCNCc2cc(Br)c(Br)o2)CC1
InChIInChI=1S/C13H21Br2N3O/c1-17-5-7-18(8-6-17)4-2-3-16-10-11-9-12(14)13(15)19-11/h9,16H,2-8,10H2,1H3
InChIKeyFRXFYBMFBIENFZ-UHFFFAOYSA-N
XLogP2.53
TPSA31.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.14
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromo-3-methylphenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 66472783
3-(4-methylpiperazin-1-yl)-N-[(5-nitrofuran-2-yl)methyl]propan-1-amine
CID 43768210
methyl 5-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]furan-2-carboxylate
CID 43231909
4-[(4,5-dibromofuran-2-yl)methylamino]butanoic acid
CID 62083449
2-[[3-(4-methylpiperazin-1-yl)propylamino]methyl]phenol
CID 28656653
N-[(4,5-dibromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
CID 62085345
3-(4-methylpiperazin-1-yl)-N-[[4-[(2-pyrrolidin-1-ylethylamino)methyl]phenyl]methyl]propan-1-amine
CID 24899289
N-[(6-bromo-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 119138412
N-[(3-methylfuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 115651689
N-[(4,5-dibromofuran-2-yl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 79083326
3-(aziridin-1-yl)-N-(furan-2-ylmethyl)propan-1-amine
CID 22213998
N-[(5-chloro-2-fluorophenyl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine
CID 115761559

Frequently Asked Questions

What is the IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The IUPAC name of N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine (CID 55032641) is N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine.
What is the SMILES notation for N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The canonical SMILES for N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is CN1CCN(CCCNCc2cc(Br)c(Br)o2)CC1.
What is the InChIKey of N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
The InChIKey is FRXFYBMFBIENFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21Br2N3O/c1-17-5-7-18(8-6-17)4-2-3-16-10-11-9-12(14)13(15)19-11/h9,16H,2-8,10H2,1H3.
What are the key properties of N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine?
N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine has a molecular weight of 395.14 g/mol, XLogP of 2.53, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4,5-dibromofuran-2-yl)methyl]-3-(4-methylpiperazin-1-yl)propan-1-amine is sourced from PubChem (CID 55032641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).