N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine

C9H10BrNO — CID 103868568

IUPACN-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1occc1Br
InChIInChI=1S/C9H10BrNO/c1-2-3-5-11-7-9-8(10)4-6-12-9/h4,6,11H,5,7H2,1H3
InChIKeyVBOZPNFKYAIMTB-UHFFFAOYSA-N
MW228.09 g/mol
LogP2.15
Rot. Bonds3

About N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine

N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine (PubChem CID 103868568) has the molecular formula C9H10BrNO and a molecular weight of 228.09 g/mol. Its IUPAC name is N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine.

Molecular Properties

Compound NameN-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine
PubChem CID103868568
Molecular FormulaC9H10BrNO
Molecular Weight228.09 g/mol
Exact Mass226.99
IUPAC NameN-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine
SMILESCC#CCNCc1occc1Br
InChIInChI=1S/C9H10BrNO/c1-2-3-5-11-7-9-8(10)4-6-12-9/h4,6,11H,5,7H2,1H3
InChIKeyVBOZPNFKYAIMTB-UHFFFAOYSA-N
XLogP2.15
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.09
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-Furanmethanaminium, N,N,N-trimethyl-, iodide (1:1)
CID 10937
N,N,N-Trimethyl-2-furanmethanaminium
CID 10938
N-Methylfurfurylamine
CID 78492
N-[(5-methyl-2-furyl)methyl]ethanamine
CID 4777647
Bis((furan-2-yl)methyl)amine
CID 557214
Furan-2-ylmethyl-(tetrahydro-furan-2-ylmethyl)-amine
CID 2772044
N-(furan-2-ylmethyl)cyclopentanamine
CID 1080489
3-((Furan-2-ylmethyl)amino)propanenitrile
CID 2063331
Methyl[(5-methylfuran-2-yl)methyl]amine
CID 2416532
(Furan-2-ylmethyl)(hexyl)amine
CID 4722616
((Furan-2-yl)methyl)(propan-2-yl)amine
CID 12572948
1-(2-Furylmethyl)piperazine
CID 764716

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine?
The IUPAC name of N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine (CID 103868568) is N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine.
What is the SMILES notation for N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine?
The canonical SMILES for N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine is CC#CCNCc1occc1Br.
What is the InChIKey of N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine?
The InChIKey is VBOZPNFKYAIMTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrNO/c1-2-3-5-11-7-9-8(10)4-6-12-9/h4,6,11H,5,7H2,1H3.
What are the key properties of N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine?
N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine has a molecular weight of 228.09 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromofuran-2-yl)methyl]but-2-yn-1-amine is sourced from PubChem (CID 103868568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).