1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine

C15H20N2 — CID 3152573

IUPAC1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
SMILESC=CCC1Cc2c(N)cccc2C(CC=C)N1
InChIInChI=1S/C15H20N2/c1-3-6-11-10-13-12(8-5-9-14(13)16)15(17-11)7-4-2/h3-5,8-9,11,15,17H,1-2,6-7,10,16H2
InChIKeyBTXLHLDPUHBVCS-UHFFFAOYSA-N
MW228.34 g/mol
LogP2.98
Rot. Bonds4

About 1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine

1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine (PubChem CID 3152573) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is 1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine.

Molecular Properties

Compound Name1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
PubChem CID3152573
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine
SMILESC=CCC1Cc2c(N)cccc2C(CC=C)N1
InChIInChI=1S/C15H20N2/c1-3-6-11-10-13-12(8-5-9-14(13)16)15(17-11)7-4-2/h3-5,8-9,11,15,17H,1-2,6-7,10,16H2
InChIKeyBTXLHLDPUHBVCS-UHFFFAOYSA-N
XLogP2.98
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine?
The IUPAC name of 1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine (CID 3152573) is 1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine.
What is the SMILES notation for 1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine?
The canonical SMILES for 1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine is C=CCC1Cc2c(N)cccc2C(CC=C)N1.
What is the InChIKey of 1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine?
The InChIKey is BTXLHLDPUHBVCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N2/c1-3-6-11-10-13-12(8-5-9-14(13)16)15(17-11)7-4-2/h3-5,8-9,11,15,17H,1-2,6-7,10,16H2.
What are the key properties of 1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine?
1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine has a molecular weight of 228.34 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-bis(prop-2-enyl)-1,2,3,4-tetrahydroisoquinolin-5-amine is sourced from PubChem (CID 3152573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).