1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine

C19H32N2 — CID 79561240

IUPAC1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccn(CC2CC3CCC2C3)c1
InChIInChI=1S/C19H32N2/c1-3-5-19(20-9-4-2)17-8-10-21(13-17)14-18-12-15-6-7-16(18)11-15/h8,10,13,15-16,18-20H,3-7,9,11-12,14H2,1-2H3
InChIKeyDHUBCZOLYITKKK-UHFFFAOYSA-N
MW288.48 g/mol
LogP4.77
Rot. Bonds8

About 1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine

1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine (PubChem CID 79561240) has the molecular formula C19H32N2 and a molecular weight of 288.48 g/mol. Its IUPAC name is 1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine.

Molecular Properties

Compound Name1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine
PubChem CID79561240
Molecular FormulaC19H32N2
Molecular Weight288.48 g/mol
Exact Mass288.26
IUPAC Name1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine
SMILESCCCNC(CCC)c1ccn(CC2CC3CCC2C3)c1
InChIInChI=1S/C19H32N2/c1-3-5-19(20-9-4-2)17-8-10-21(13-17)14-18-12-15-6-7-16(18)11-15/h8,10,13,15-16,18-20H,3-7,9,11-12,14H2,1-2H3
InChIKeyDHUBCZOLYITKKK-UHFFFAOYSA-N
XLogP4.77
TPSA16.96 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.48
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine?
The IUPAC name of 1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine (CID 79561240) is 1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine.
What is the SMILES notation for 1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine?
The canonical SMILES for 1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine is CCCNC(CCC)c1ccn(CC2CC3CCC2C3)c1.
What is the InChIKey of 1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine?
The InChIKey is DHUBCZOLYITKKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H32N2/c1-3-5-19(20-9-4-2)17-8-10-21(13-17)14-18-12-15-6-7-16(18)11-15/h8,10,13,15-16,18-20H,3-7,9,11-12,14H2,1-2H3.
What are the key properties of 1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine?
1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine has a molecular weight of 288.48 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-bicyclo[2.2.1]heptanylmethyl)pyrrol-3-yl]-N-propylbutan-1-amine is sourced from PubChem (CID 79561240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).