N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

C13H23BrN2O — CID 103675162

IUPACN-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNCc1occc1Br)C(C)C
InChIInChI=1S/C13H23BrN2O/c1-10(2)16(11(3)4)7-6-15-9-13-12(14)5-8-17-13/h5,8,10-11,15H,6-7,9H2,1-4H3
InChIKeyWJUVEJIOKXNHSE-UHFFFAOYSA-N
MW303.24 g/mol
LogP3.25
Rot. Bonds7

About N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine

N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (PubChem CID 103675162) has the molecular formula C13H23BrN2O and a molecular weight of 303.24 g/mol. Its IUPAC name is N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
PubChem CID103675162
Molecular FormulaC13H23BrN2O
Molecular Weight303.24 g/mol
Exact Mass302.10
IUPAC NameN-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine
SMILESCC(C)N(CCNCc1occc1Br)C(C)C
InChIInChI=1S/C13H23BrN2O/c1-10(2)16(11(3)4)7-6-15-9-13-12(14)5-8-17-13/h5,8,10-11,15H,6-7,9H2,1-4H3
InChIKeyWJUVEJIOKXNHSE-UHFFFAOYSA-N
XLogP3.25
TPSA28.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.24
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-Methylfurfurylamine
CID 78492
N-(2-Furanylmethyl)-4-morpholinepropanamine
CID 3312689
N-(furan-2-ylmethyl)cyclopentanamine
CID 1080489
3-((Furan-2-ylmethyl)amino)propanenitrile
CID 2063331
[1-(Furan-2-yl)ethyl](methyl)amine
CID 3161863
1-(2-Furyl)-N1,N1-dimethyl-1,2-ethanediamine
CID 3754087
(Furan-2-ylmethyl)(hexyl)amine
CID 4722616
((Furan-2-yl)methyl)(propan-2-yl)amine
CID 12572948
2(1H)-Pyridinone, 5-ethyl-3-((2-furanylmethyl)amino)-6-methyl-
CID 454399
(6R)-1-(furan-2-ylmethyl)-6-(2-methylpropyl)piperazine-2,5-dione
CID 53304358
(6R)-1-(furan-2-ylmethyl)-6-methylpiperazine-2,5-dione
CID 53305744
(6S)-1-(furan-2-ylmethyl)-6-propan-2-ylpiperazine-2,5-dione
CID 53306722

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The IUPAC name of N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine (CID 103675162) is N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine.
What is the SMILES notation for N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The canonical SMILES for N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is CC(C)N(CCNCc1occc1Br)C(C)C.
What is the InChIKey of N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
The InChIKey is WJUVEJIOKXNHSE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H23BrN2O/c1-10(2)16(11(3)4)7-6-15-9-13-12(14)5-8-17-13/h5,8,10-11,15H,6-7,9H2,1-4H3.
What are the key properties of N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine?
N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine has a molecular weight of 303.24 g/mol, XLogP of 3.25, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromofuran-2-yl)methyl]-N',N'-di(propan-2-yl)ethane-1,2-diamine is sourced from PubChem (CID 103675162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).