5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine

C28H55N — CID 167305105

IUPAC5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine
SMILESC=C(C(CCCCCCC)CCCCNCCC)C1CCC1CCCCCCC
InChIInChI=1S/C28H55N/c1-5-8-10-12-14-18-26(19-16-17-24-29-23-7-3)25(4)28-22-21-27(28)20-15-13-11-9-6-2/h26-29H,4-24H2,1-3H3
InChIKeyWBGSBUMEWSZRRZ-UHFFFAOYSA-N
MW405.76 g/mol
LogP9.08
Rot. Bonds21

About 5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine

5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine (PubChem CID 167305105) has the molecular formula C28H55N and a molecular weight of 405.76 g/mol. Its IUPAC name is 5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine.

Molecular Properties

Compound Name5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine
PubChem CID167305105
Molecular FormulaC28H55N
Molecular Weight405.76 g/mol
Exact Mass405.43
IUPAC Name5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine
SMILESC=C(C(CCCCCCC)CCCCNCCC)C1CCC1CCCCCCC
InChIInChI=1S/C28H55N/c1-5-8-10-12-14-18-26(19-16-17-24-29-23-7-3)25(4)28-22-21-27(28)20-15-13-11-9-6-2/h26-29H,4-24H2,1-3H3
InChIKeyWBGSBUMEWSZRRZ-UHFFFAOYSA-N
XLogP9.08
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds21
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.76
LogP ≤ 59.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

N-[6-[(1S,2R)-2-[6-(ethylamino)hexyl]cyclopropyl]hexyl]undecan-1-amine
CID 58260275
N-propylhexadecan-1-amine
CID 18792182
7-methyl-N-propyltridecan-1-amine
CID 123278261
azane;N-propyltetradecan-1-amine
CID 18792183
N-propyloctadecan-1-amine;hydrofluoride
CID 88723062
N-propylhexadecan-1-amine;hydroiodide
CID 175532385
N-propyldodecan-1-amine;hydrate
CID 175137397
4-cyclopropyl-N-propylbutan-1-amine
CID 57222613
(7R)-18-(heptadecylamino)octadecan-7-ol
CID 88529231
N-[(2-nonylcyclohexyl)methyl]propan-1-amine
CID 81028144
2-[(tetradecylamino)methyl]tetradecanoic acid
CID 57192741
N-[(2-decylcyclopentyl)methyl]propan-1-amine
CID 81035001

Frequently Asked Questions

What is the IUPAC name of 5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine?
The IUPAC name of 5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine (CID 167305105) is 5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine.
What is the SMILES notation for 5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine?
The canonical SMILES for 5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine is C=C(C(CCCCCCC)CCCCNCCC)C1CCC1CCCCCCC.
What is the InChIKey of 5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine?
The InChIKey is WBGSBUMEWSZRRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H55N/c1-5-8-10-12-14-18-26(19-16-17-24-29-23-7-3)25(4)28-22-21-27(28)20-15-13-11-9-6-2/h26-29H,4-24H2,1-3H3.
What are the key properties of 5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine?
5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine has a molecular weight of 405.76 g/mol, XLogP of 9.08, 21 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(2-heptylcyclobutyl)ethenyl]-N-propyldodecan-1-amine is sourced from PubChem (CID 167305105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).