5-(3-pentyloct-1-ynyl)cyclododecan-1-amine

C25H47N — CID 67556114

IUPAC5-(3-pentyloct-1-ynyl)cyclododecan-1-amine
SMILESCCCCCC(C#CC1CCCCCCCC(N)CCC1)CCCCC
InChIInChI=1S/C25H47N/c1-3-5-10-15-23(16-11-6-4-2)21-22-24-17-12-8-7-9-13-19-25(26)20-14-18-24/h23-25H,3-20,26H2,1-2H3
InChIKeyCXRRZJBBJFFZKZ-UHFFFAOYSA-N
MW361.66 g/mol
LogP7.62
Rot. Bonds8

About 5-(3-pentyloct-1-ynyl)cyclododecan-1-amine

5-(3-pentyloct-1-ynyl)cyclododecan-1-amine (PubChem CID 67556114) has the molecular formula C25H47N and a molecular weight of 361.66 g/mol. Its IUPAC name is 5-(3-pentyloct-1-ynyl)cyclododecan-1-amine.

Molecular Properties

Compound Name5-(3-pentyloct-1-ynyl)cyclododecan-1-amine
PubChem CID67556114
Molecular FormulaC25H47N
Molecular Weight361.66 g/mol
Exact Mass361.37
IUPAC Name5-(3-pentyloct-1-ynyl)cyclododecan-1-amine
SMILESCCCCCC(C#CC1CCCCCCCC(N)CCC1)CCCCC
InChIInChI=1S/C25H47N/c1-3-5-10-15-23(16-11-6-4-2)21-22-24-17-12-8-7-9-13-19-25(26)20-14-18-24/h23-25H,3-20,26H2,1-2H3
InChIKeyCXRRZJBBJFFZKZ-UHFFFAOYSA-N
XLogP7.62
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.66
LogP ≤ 57.62
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

3-propylhex-1-ynylcyclohexane
CID 174832494
dodec-1-ynylcycloheptane
CID 11579803
1-N-heptan-2-ylcyclohexane-1,3-diamine
CID 79459220
1-cycloheptylheptan-2-amine
CID 115837607
cyclohexanamine;N-methylbutan-1-amine
CID 22649907
3-(1-aminodecyl)cyclohexan-1-amine
CID 139824543
cyclohexylmethanol;hexane-1,1-diol
CID 67776796
cyclohexanamine;2-methylpropan-1-amine
CID 22649730
1-cyclopentyldecan-2-amine
CID 115835607
1-cycloheptylheptan-1-amine
CID 65399314
cyclohexanamine;N-ethylbutan-1-amine
CID 22649799
4-[1-(4-aminocyclohexyl)decyl]cyclohexan-1-amine
CID 150327650

Frequently Asked Questions

What is the IUPAC name of 5-(3-pentyloct-1-ynyl)cyclododecan-1-amine?
The IUPAC name of 5-(3-pentyloct-1-ynyl)cyclododecan-1-amine (CID 67556114) is 5-(3-pentyloct-1-ynyl)cyclododecan-1-amine.
What is the SMILES notation for 5-(3-pentyloct-1-ynyl)cyclododecan-1-amine?
The canonical SMILES for 5-(3-pentyloct-1-ynyl)cyclododecan-1-amine is CCCCCC(C#CC1CCCCCCCC(N)CCC1)CCCCC.
What is the InChIKey of 5-(3-pentyloct-1-ynyl)cyclododecan-1-amine?
The InChIKey is CXRRZJBBJFFZKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H47N/c1-3-5-10-15-23(16-11-6-4-2)21-22-24-17-12-8-7-9-13-19-25(26)20-14-18-24/h23-25H,3-20,26H2,1-2H3.
What are the key properties of 5-(3-pentyloct-1-ynyl)cyclododecan-1-amine?
5-(3-pentyloct-1-ynyl)cyclododecan-1-amine has a molecular weight of 361.66 g/mol, XLogP of 7.62, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-pentyloct-1-ynyl)cyclododecan-1-amine is sourced from PubChem (CID 67556114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).