N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine

C12H17NO — CID 115654930

IUPACN-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1ccc(C)o1
InChIInChI=1S/C12H17NO/c1-4-6-11(5-2)13-9-12-8-7-10(3)14-12/h1,7-8,11,13H,5-6,9H2,2-3H3
InChIKeyZQHMRMMHIXOCFD-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.48
Rot. Bonds5

About N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine

N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine (PubChem CID 115654930) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine.

Molecular Properties

Compound NameN-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine
PubChem CID115654930
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC NameN-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine
SMILESC#CCC(CC)NCc1ccc(C)o1
InChIInChI=1S/C12H17NO/c1-4-6-11(5-2)13-9-12-8-7-10(3)14-12/h1,7-8,11,13H,5-6,9H2,2-3H3
InChIKeyZQHMRMMHIXOCFD-UHFFFAOYSA-N
XLogP2.48
TPSA25.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-[(3-methylfuran-2-yl)methyl]hex-5-yn-3-amine
CID 115654777
1-methoxy-N-[(5-methylfuran-2-yl)methyl]hexan-2-amine
CID 115639638
N-[(5-ethylfuran-2-yl)methyl]pentan-3-amine
CID 62347372
N-[(5-methylfuran-2-yl)methyl]but-3-yn-1-amine
CID 63655471
N-[(2-fluoro-5-methylphenyl)methyl]hex-5-yn-3-amine
CID 115654923
methyl 3-methyl-2-[(5-methylfuran-2-yl)methylamino]pentanoate
CID 43732325
N-[[4-(difluoromethoxy)phenyl]methyl]hex-5-yn-3-amine
CID 115654929
N-[(3-bromo-4-methylphenyl)methyl]hex-5-yn-3-amine
CID 115876568
N-ethylhex-5-yn-3-amine
CID 62233887
2-[(5-methylfuran-2-yl)methylamino]-N-pentan-3-ylacetamide
CID 62524546
N-[(1-methylpyrrol-2-yl)methyl]hex-5-yn-3-amine
CID 115654846
1-N,1-N,4-trimethyl-2-N-[(5-methylfuran-2-yl)methyl]pentane-1,2-diamine
CID 43751641

Frequently Asked Questions

What is the IUPAC name of N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine?
The IUPAC name of N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine (CID 115654930) is N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine.
What is the SMILES notation for N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine?
The canonical SMILES for N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine is C#CCC(CC)NCc1ccc(C)o1.
What is the InChIKey of N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine?
The InChIKey is ZQHMRMMHIXOCFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-4-6-11(5-2)13-9-12-8-7-10(3)14-12/h1,7-8,11,13H,5-6,9H2,2-3H3.
What are the key properties of N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine?
N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine has a molecular weight of 191.27 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-methylfuran-2-yl)methyl]hex-5-yn-3-amine is sourced from PubChem (CID 115654930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).