dodec-3-yn-2-amine

C12H23N — CID 135042011

IUPACdodec-3-yn-2-amine
SMILESCCCCCCCCC#CC(C)N
InChIInChI=1S/C12H23N/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12H,3-9,13H2,1-2H3
InChIKeyXOGRKWLHGVKESY-UHFFFAOYSA-N
MW181.32 g/mol
LogP3.09
Rot. Bonds6

About dodec-3-yn-2-amine

dodec-3-yn-2-amine (PubChem CID 135042011) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is dodec-3-yn-2-amine.

Molecular Properties

Compound Namedodec-3-yn-2-amine
PubChem CID135042011
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC Namedodec-3-yn-2-amine
SMILESCCCCCCCCC#CC(C)N
InChIInChI=1S/C12H23N/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12H,3-9,13H2,1-2H3
InChIKeyXOGRKWLHGVKESY-UHFFFAOYSA-N
XLogP3.09
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
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

non-3-yn-2-amine
CID 85230211
(2R)-dec-3-yn-2-ol
CID 129384454
(2S)-heptadec-3-yn-2-ol
CID 58473313
henicos-8-yne
CID 22224321
(2R,3S)-2-aminooctadec-4-yne-1,3-diol
CID 14131081
trichloro-[(2R)-undec-3-yn-2-yl]stannane
CID 10339475
tetracos-13-yn-12-ol
CID 169488986
heptacos-10-yn-9-ol
CID 11058298
1-chloro-1-fluoronon-2-yne
CID 11658373
tricos-1-yn-1-amine
CID 87460820
nonacos-1-yn-1-amine
CID 87460999
triacont-1-yn-1-amine
CID 87461084

Frequently Asked Questions

What is the IUPAC name of dodec-3-yn-2-amine?
The IUPAC name of dodec-3-yn-2-amine (CID 135042011) is dodec-3-yn-2-amine.
What is the SMILES notation for dodec-3-yn-2-amine?
The canonical SMILES for dodec-3-yn-2-amine is CCCCCCCCC#CC(C)N.
What is the InChIKey of dodec-3-yn-2-amine?
The InChIKey is XOGRKWLHGVKESY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-3-4-5-6-7-8-9-10-11-12(2)13/h12H,3-9,13H2,1-2H3.
What are the key properties of dodec-3-yn-2-amine?
dodec-3-yn-2-amine has a molecular weight of 181.32 g/mol, XLogP of 3.09, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for dodec-3-yn-2-amine is sourced from PubChem (CID 135042011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).