N-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine

C21H41NO — CID 172566721

IUPACN-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine
SMILESC=CC(CCCCCCCCC)NC(CCC1CCCC1)OC
InChIInChI=1S/C21H41NO/c1-4-6-7-8-9-10-11-16-20(5-2)22-21(23-3)18-17-19-14-12-13-15-19/h5,19-22H,2,4,6-18H2,1,3H3
InChIKeyJZHHHUPVBGRIDW-UHFFFAOYSA-N
MW323.57 g/mol
LogP6.21
Rot. Bonds15

About N-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine

N-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine (PubChem CID 172566721) has the molecular formula C21H41NO and a molecular weight of 323.57 g/mol. Its IUPAC name is N-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine.

Molecular Properties

Compound NameN-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine
PubChem CID172566721
Molecular FormulaC21H41NO
Molecular Weight323.57 g/mol
Exact Mass323.32
IUPAC NameN-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine
SMILESC=CC(CCCCCCCCC)NC(CCC1CCCC1)OC
InChIInChI=1S/C21H41NO/c1-4-6-7-8-9-10-11-16-20(5-2)22-21(23-3)18-17-19-14-12-13-15-19/h5,19-22H,2,4,6-18H2,1,3H3
InChIKeyJZHHHUPVBGRIDW-UHFFFAOYSA-N
XLogP6.21
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds15
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.57
LogP ≤ 56.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine?
The IUPAC name of N-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine (CID 172566721) is N-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine.
What is the SMILES notation for N-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine?
The canonical SMILES for N-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine is C=CC(CCCCCCCCC)NC(CCC1CCCC1)OC.
What is the InChIKey of N-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine?
The InChIKey is JZHHHUPVBGRIDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H41NO/c1-4-6-7-8-9-10-11-16-20(5-2)22-21(23-3)18-17-19-14-12-13-15-19/h5,19-22H,2,4,6-18H2,1,3H3.
What are the key properties of N-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine?
N-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine has a molecular weight of 323.57 g/mol, XLogP of 6.21, 15 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-cyclopentyl-1-methoxypropyl)dodec-1-en-3-amine is sourced from PubChem (CID 172566721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).