4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen

C12H23NO — CID 177319857

IUPAC4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen
SMILESCNCCCCC1C=C(C)C=C(C)O1.[H][H]
InChIInChI=1S/C12H21NO.H2/c1-10-8-11(2)14-12(9-10)6-4-5-7-13-3;/h8-9,12-13H,4-7H2,1-3H3;1H
InChIKeyPCIDWNNAPCHUBF-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.87
Rot. Bonds5

About 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen

4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen (PubChem CID 177319857) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen.

Molecular Properties

Compound Name4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen
PubChem CID177319857
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen
SMILESCNCCCCC1C=C(C)C=C(C)O1.[H][H]
InChIInChI=1S/C12H21NO.H2/c1-10-8-11(2)14-12(9-10)6-4-5-7-13-3;/h8-9,12-13H,4-7H2,1-3H3;1H
InChIKeyPCIDWNNAPCHUBF-UHFFFAOYSA-N
XLogP2.87
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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N-methyl-3-[(2E,4Z)-6-methylhepta-2,4,6-trien-3-yl]oxypentan-1-amine
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5-(1-Ethoxyethenyl)-6-methyl-1,2,3,4-tetrahydropyridine
CID 134560919
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CID 138714787
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CID 139491727
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CID 142068853
4-[(3E,5Z)-5-methylocta-3,5-dien-4-yl]oxypiperidine
CID 142944388
4-[2-(6-Methylcyclohexa-1,5-dien-1-yl)oxyethyl]piperidine
CID 144067829
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CID 145278536
2-(3,4-dimethoxycyclohexa-1,3-dien-1-yl)-N-methylethanamine
CID 148127927
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CID 155031170

Frequently Asked Questions

What is the IUPAC name of 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen?
The IUPAC name of 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen (CID 177319857) is 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen.
What is the SMILES notation for 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen?
The canonical SMILES for 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen is CNCCCCC1C=C(C)C=C(C)O1.[H][H].
What is the InChIKey of 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen?
The InChIKey is PCIDWNNAPCHUBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO.H2/c1-10-8-11(2)14-12(9-10)6-4-5-7-13-3;/h8-9,12-13H,4-7H2,1-3H3;1H.
What are the key properties of 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen?
4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen has a molecular weight of 197.32 g/mol, XLogP of 2.87, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-dimethyl-2H-pyran-2-yl)-N-methylbutan-1-amine;molecular hydrogen is sourced from PubChem (CID 177319857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).