N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine

C12H21BrN2O — CID 115572727

IUPACN-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine
SMILESCC(C)(C)NCCCNCc1ccc(Br)o1
InChIInChI=1S/C12H21BrN2O/c1-12(2,3)15-8-4-7-14-9-10-5-6-11(13)16-10/h5-6,14-15H,4,7-9H2,1-3H3
InChIKeyACDKVXDSERNSJJ-UHFFFAOYSA-N
MW289.22 g/mol
LogP2.91
Rot. Bonds6

About N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine

N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine (PubChem CID 115572727) has the molecular formula C12H21BrN2O and a molecular weight of 289.22 g/mol. Its IUPAC name is N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine
PubChem CID115572727
Molecular FormulaC12H21BrN2O
Molecular Weight289.22 g/mol
Exact Mass288.08
IUPAC NameN-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine
SMILESCC(C)(C)NCCCNCc1ccc(Br)o1
InChIInChI=1S/C12H21BrN2O/c1-12(2,3)15-8-4-7-14-9-10-5-6-11(13)16-10/h5-6,14-15H,4,7-9H2,1-3H3
InChIKeyACDKVXDSERNSJJ-UHFFFAOYSA-N
XLogP2.91
TPSA37.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.22
LogP ≤ 52.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-N-[(5-bromofuran-2-yl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 28651868
3-[(5-bromofuran-2-yl)methylamino]-2,3-dimethylbutan-2-ol
CID 106186158
N-[(5-bromofuran-2-yl)methyl]-2-cyclopentylethanamine
CID 60732893
5-[(5-bromofuran-2-yl)methylamino]-4,4-dimethylpentan-1-ol
CID 103527615
1-(5-bromofuran-2-yl)-N-methylmethanamine
CID 16787243
N-[(5-bromofuran-2-yl)methyl]-4-methoxy-2,2-dimethylbutan-1-amine
CID 103527688
3-[(5-bromofuran-2-yl)methylamino]-N,N-dimethylpropanamide
CID 60926484
N-[1-[(5-bromofuran-2-yl)methylamino]-2-methylpropan-2-yl]methanesulfonamide
CID 63858420
1-[(5-bromofuran-2-yl)methylamino]-3-(dimethylamino)-2-methylpropan-2-ol
CID 103527551
1-[(5-bromofuran-2-yl)methylamino]-2,4-dimethylpentan-2-ol
CID 66178579
tert-butyl N-[2-[(5-bromofuran-2-yl)methylamino]ethyl]-N-propan-2-ylcarbamate
CID 107245855
3-[(5-bromofuran-2-yl)methylamino]-2,2,3-trimethylbutanoic acid
CID 65265100

Frequently Asked Questions

What is the IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine?
The IUPAC name of N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine (CID 115572727) is N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine.
What is the SMILES notation for N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine?
The canonical SMILES for N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine is CC(C)(C)NCCCNCc1ccc(Br)o1.
What is the InChIKey of N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine?
The InChIKey is ACDKVXDSERNSJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21BrN2O/c1-12(2,3)15-8-4-7-14-9-10-5-6-11(13)16-10/h5-6,14-15H,4,7-9H2,1-3H3.
What are the key properties of N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine?
N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine has a molecular weight of 289.22 g/mol, XLogP of 2.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-bromofuran-2-yl)methyl]-N'-tert-butylpropane-1,3-diamine is sourced from PubChem (CID 115572727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).