dodec-4-yn-1-amine

C12H23N — CID 15707491

IUPACdodec-4-yn-1-amine
SMILESCCCCCCCC#CCCCN
InChIInChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-7,10-13H2,1H3
InChIKeyPUQFSSRQMUCJSR-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.09
Rot. Bonds7

About dodec-4-yn-1-amine

dodec-4-yn-1-amine (PubChem CID 15707491) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is dodec-4-yn-1-amine.

Molecular Properties

Compound Namedodec-4-yn-1-amine
PubChem CID15707491
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Namedodec-4-yn-1-amine
SMILESCCCCCCCC#CCCCN
InChIInChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-7,10-13H2,1H3
InChIKeyPUQFSSRQMUCJSR-UHFFFAOYSA-N
XLogP3.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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

octadec-5-yn-1-amine
CID 87547791
tridec-6-yn-1-amine
CID 15707496
henicos-8-yne
CID 22224321
nonacos-4-yne
CID 22223961
pentacos-4-yne
CID 22223888
non-6-yn-1-amine
CID 87675821
hexadeca-3,9-diyne
CID 54568863
hexacos-3-yne
CID 22223851
undeca-2,5-diyn-1-amine
CID 19090953
butane-1,4-diamine;hexan-1-amine
CID 162097736
tridecan-1-amine;undecan-1-amine
CID 23045943
decan-1-amine;hexan-1-amine
CID 162216125

Frequently Asked Questions

What is the IUPAC name of dodec-4-yn-1-amine?
The IUPAC name of dodec-4-yn-1-amine (CID 15707491) is dodec-4-yn-1-amine.
What is the SMILES notation for dodec-4-yn-1-amine?
The canonical SMILES for dodec-4-yn-1-amine is CCCCCCCC#CCCCN.
What is the InChIKey of dodec-4-yn-1-amine?
The InChIKey is PUQFSSRQMUCJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-2-3-4-5-6-7-8-9-10-11-12-13/h2-7,10-13H2,1H3.
What are the key properties of dodec-4-yn-1-amine?
dodec-4-yn-1-amine has a molecular weight of 181.32 g/mol, XLogP of 3.09, 7 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-4-yn-1-amine is sourced from PubChem (CID 15707491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).