N-(oxan-2-ylmethyl)but-2-yn-1-amine

C10H17NO — CID 62311939

IUPACN-(oxan-2-ylmethyl)but-2-yn-1-amine
SMILESCC#CCNCC1CCCCO1
InChIInChI=1S/C10H17NO/c1-2-3-7-11-9-10-6-4-5-8-12-10/h10-11H,4-9H2,1H3
InChIKeyXSPSNYONGWCUTE-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.17
Rot. Bonds3

About N-(oxan-2-ylmethyl)but-2-yn-1-amine

N-(oxan-2-ylmethyl)but-2-yn-1-amine (PubChem CID 62311939) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is N-(oxan-2-ylmethyl)but-2-yn-1-amine.

Molecular Properties

Compound NameN-(oxan-2-ylmethyl)but-2-yn-1-amine
PubChem CID62311939
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC NameN-(oxan-2-ylmethyl)but-2-yn-1-amine
SMILESCC#CCNCC1CCCCO1
InChIInChI=1S/C10H17NO/c1-2-3-7-11-9-10-6-4-5-8-12-10/h10-11H,4-9H2,1H3
InChIKeyXSPSNYONGWCUTE-UHFFFAOYSA-N
XLogP1.17
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.17
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

N-[2-(oxolan-2-yl)ethyl]but-2-yn-1-amine
CID 62311153
N-(oxan-2-ylmethyl)propan-1-amine
CID 13288217
N-(cycloheptylmethyl)but-2-yn-1-amine
CID 115866189
N-ethyl-N'-(oxan-2-ylmethyl)propane-1,3-diamine
CID 62834649
N-[(5-methyloxolan-2-yl)methyl]-1-(oxan-2-yl)methanamine
CID 82835456
N-(oxan-2-ylmethyl)but-2-ynamide
CID 126988719
1-[(oxan-2-ylmethylamino)methyl]cyclopentan-1-ol
CID 65109047
N-(oxiran-2-ylmethyl)-1-(oxolan-2-yl)methanamine
CID 126662658
N-methoxy-1-(oxan-2-yl)methanamine
CID 60702614
N-[[(2S)-4-methylmorpholin-2-yl]methyl]-1-[(2R)-oxan-2-yl]methanamine
CID 129432103
2-ethyl-1-N-(oxan-2-ylmethyl)butane-1,2-diamine
CID 79814490
4-bromo-N-(oxan-2-ylmethyl)butan-1-amine
CID 106844706

Frequently Asked Questions

What is the IUPAC name of N-(oxan-2-ylmethyl)but-2-yn-1-amine?
The IUPAC name of N-(oxan-2-ylmethyl)but-2-yn-1-amine (CID 62311939) is N-(oxan-2-ylmethyl)but-2-yn-1-amine.
What is the SMILES notation for N-(oxan-2-ylmethyl)but-2-yn-1-amine?
The canonical SMILES for N-(oxan-2-ylmethyl)but-2-yn-1-amine is CC#CCNCC1CCCCO1.
What is the InChIKey of N-(oxan-2-ylmethyl)but-2-yn-1-amine?
The InChIKey is XSPSNYONGWCUTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c1-2-3-7-11-9-10-6-4-5-8-12-10/h10-11H,4-9H2,1H3.
What are the key properties of N-(oxan-2-ylmethyl)but-2-yn-1-amine?
N-(oxan-2-ylmethyl)but-2-yn-1-amine has a molecular weight of 167.25 g/mol, XLogP of 1.17, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(oxan-2-ylmethyl)but-2-yn-1-amine is sourced from PubChem (CID 62311939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).