N-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine

C13H18BrN3O — CID 62443302

IUPACN-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1oc(Cn2cc(Br)cn2)cc1C
InChIInChI=1S/C13H18BrN3O/c1-3-4-15-7-13-10(2)5-12(18-13)9-17-8-11(14)6-16-17/h5-6,8,15H,3-4,7,9H2,1-2H3
InChIKeyBSTOTLYJXTXNRI-UHFFFAOYSA-N
MW312.21 g/mol
LogP3.09
Rot. Bonds6

About N-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine

N-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine (PubChem CID 62443302) has the molecular formula C13H18BrN3O and a molecular weight of 312.21 g/mol. Its IUPAC name is N-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine.

Molecular Properties

Compound NameN-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
PubChem CID62443302
Molecular FormulaC13H18BrN3O
Molecular Weight312.21 g/mol
Exact Mass311.06
IUPAC NameN-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
SMILESCCCNCc1oc(Cn2cc(Br)cn2)cc1C
InChIInChI=1S/C13H18BrN3O/c1-3-4-15-7-13-10(2)5-12(18-13)9-17-8-11(14)6-16-17/h5-6,8,15H,3-4,7,9H2,1-2H3
InChIKeyBSTOTLYJXTXNRI-UHFFFAOYSA-N
XLogP3.09
TPSA42.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 53.09
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-[[5-[(4-ethylpiperazin-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
CID 62418971
2-methyl-N-[[3-methyl-5-[(4-methylpyrazol-1-yl)methyl]furan-2-yl]methyl]propan-1-amine
CID 55073324
N-[[5-[(3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
CID 55072792
N-[[5-[(4-ethyl-3,5-dimethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
CID 62440418
N-[[5-(indazol-1-ylmethyl)-3-methylfuran-2-yl]methyl]propan-1-amine
CID 62448827
N-[[5-[(3,5-diethylpyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine
CID 82699299
5-[(4-bromopyrazol-1-yl)methyl]-2-methylfuran-3-carboxylic acid
CID 61035409
N-[[1-[2-(4-bromopyrazol-1-yl)ethyl]triazol-4-yl]methyl]propan-1-amine
CID 62440961
N-[[3-methyl-5-(1,2,4-triazol-1-ylmethyl)furan-2-yl]methyl]ethanamine
CID 62449241
N-[[5-[(4-chloropyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]-2-methylpropan-2-amine
CID 62443290
N-[[3-methyl-5-(propoxymethyl)furan-2-yl]methyl]propan-1-amine
CID 62451338
N-[[5-[(4-chloropyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]cyclopropanamine
CID 62443100

Frequently Asked Questions

What is the IUPAC name of N-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine?
The IUPAC name of N-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine (CID 62443302) is N-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine.
What is the SMILES notation for N-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine?
The canonical SMILES for N-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine is CCCNCc1oc(Cn2cc(Br)cn2)cc1C.
What is the InChIKey of N-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine?
The InChIKey is BSTOTLYJXTXNRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18BrN3O/c1-3-4-15-7-13-10(2)5-12(18-13)9-17-8-11(14)6-16-17/h5-6,8,15H,3-4,7,9H2,1-2H3.
What are the key properties of N-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine?
N-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine has a molecular weight of 312.21 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-[(4-bromopyrazol-1-yl)methyl]-3-methylfuran-2-yl]methyl]propan-1-amine is sourced from PubChem (CID 62443302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).