buta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine

C18H23N3 — CID 143653496

IUPACbuta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine
SMILESC=CC=C.NC1(Cc2ccnc3ccccc23)CCCN1
InChIInChI=1S/C14H17N3.C4H6/c15-14(7-3-8-17-14)10-11-6-9-16-13-5-2-1-4-12(11)13;1-3-4-2/h1-2,4-6,9,17H,3,7-8,10,15H2;3-4H,1-2H2
InChIKeyPLSBQHDVZKJZJT-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.17
Rot. Bonds3

About buta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine

buta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine (PubChem CID 143653496) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is buta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine.

Molecular Properties

Compound Namebuta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine
PubChem CID143653496
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Namebuta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine
SMILESC=CC=C.NC1(Cc2ccnc3ccccc23)CCCN1
InChIInChI=1S/C14H17N3.C4H6/c15-14(7-3-8-17-14)10-11-6-9-16-13-5-2-1-4-12(11)13;1-3-4-2/h1-2,4-6,9,17H,3,7-8,10,15H2;3-4H,1-2H2
InChIKeyPLSBQHDVZKJZJT-UHFFFAOYSA-N
XLogP3.17
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of buta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine?
The IUPAC name of buta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine (CID 143653496) is buta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine.
What is the SMILES notation for buta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine?
The canonical SMILES for buta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine is C=CC=C.NC1(Cc2ccnc3ccccc23)CCCN1.
What is the InChIKey of buta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine?
The InChIKey is PLSBQHDVZKJZJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3.C4H6/c15-14(7-3-8-17-14)10-11-6-9-16-13-5-2-1-4-12(11)13;1-3-4-2/h1-2,4-6,9,17H,3,7-8,10,15H2;3-4H,1-2H2.
What are the key properties of buta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine?
buta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine has a molecular weight of 281.40 g/mol, XLogP of 3.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for buta-1,3-diene;2-(quinolin-4-ylmethyl)pyrrolidin-2-amine is sourced from PubChem (CID 143653496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).