4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine

C17H31N — CID 21426217

IUPAC4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine
SMILESCCCN(CCC)CCCCC1CC2C=CC1C2
InChIInChI=1S/C17H31N/c1-3-10-18(11-4-2)12-6-5-7-16-13-15-8-9-17(16)14-15/h8-9,15-17H,3-7,10-14H2,1-2H3
InChIKeyUSKDAICOPARRQQ-UHFFFAOYSA-N
MW249.44 g/mol
LogP4.49
Rot. Bonds9

About 4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine

4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine (PubChem CID 21426217) has the molecular formula C17H31N and a molecular weight of 249.44 g/mol. Its IUPAC name is 4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine.

Molecular Properties

Compound Name4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine
PubChem CID21426217
Molecular FormulaC17H31N
Molecular Weight249.44 g/mol
Exact Mass249.25
IUPAC Name4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine
SMILESCCCN(CCC)CCCCC1CC2C=CC1C2
InChIInChI=1S/C17H31N/c1-3-10-18(11-4-2)12-6-5-7-16-13-15-8-9-17(16)14-15/h8-9,15-17H,3-7,10-14H2,1-2H3
InChIKeyUSKDAICOPARRQQ-UHFFFAOYSA-N
XLogP4.49
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.44
LogP ≤ 54.49
H-Bond Donors ≤ 50
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

5-octadecylbicyclo[2.2.1]hept-2-ene
CID 22169146
5-heptylbicyclo[2.2.1]hept-2-ene
CID 22253270
5-butylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene
CID 159790983
(1S,4S,5S)-5-hexylbicyclo[2.2.1]hept-2-ene
CID 97304116
(1R,4R)-5-butylbicyclo[2.2.1]hept-2-ene
CID 55250323
5-butylbicyclo[2.2.1]hept-2-ene;5-ethylbicyclo[2.2.1]hept-2-ene
CID 160577628
5-[2-(2-bicyclo[2.2.1]hept-5-enyl)ethyl]bicyclo[2.2.1]hept-2-ene
CID 160903518
5-(8-methoxyoctyl)bicyclo[2.2.1]hept-2-ene
CID 59748193
(1S,4S,5R)-5-ethylbicyclo[2.2.1]hept-2-ene
CID 96570682
5-butylbicyclo[2.2.1]hept-2-ene;furan-2,5-dione
CID 131731366
10-(2-bicyclo[2.2.1]hept-5-enyl)decan-2-one
CID 59748068
5-butylbicyclo[2.2.1]hept-2-ene;5-ethylbicyclo[2.2.1]hept-2-ene;5-heptylbicyclo[2.2.1]hept-2-ene;5-hexylbicyclo[2.2.1]hept-2-ene;methane;5-methylbicyclo[2.2.1]hept-2-ene;5-octylbicyclo[2.2.1]hept-2-ene;5-pentylbicyclo[2.2.1]hept-2-ene;5-propylbicyclo[2.2.1]hept-2-ene
CID 161408547

Frequently Asked Questions

What is the IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine?
The IUPAC name of 4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine (CID 21426217) is 4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine.
What is the SMILES notation for 4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine?
The canonical SMILES for 4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine is CCCN(CCC)CCCCC1CC2C=CC1C2.
What is the InChIKey of 4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine?
The InChIKey is USKDAICOPARRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N/c1-3-10-18(11-4-2)12-6-5-7-16-13-15-8-9-17(16)14-15/h8-9,15-17H,3-7,10-14H2,1-2H3.
What are the key properties of 4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine?
4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine has a molecular weight of 249.44 g/mol, XLogP of 4.49, 9 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bicyclo[2.2.1]hept-5-enyl)-N,N-dipropylbutan-1-amine is sourced from PubChem (CID 21426217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).