N-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine

C16H18N2 — CID 81222001

IUPACN-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine
SMILESC(=C/c1ccc2cccnc2c1)\CCNC1CC1
InChIInChI=1S/C16H18N2/c1(2-10-17-15-8-9-15)4-13-6-7-14-5-3-11-18-16(14)12-13/h1,3-7,11-12,15,17H,2,8-10H2/b4-1+
InChIKeyCIMXIOPLPUOGAA-DAFODLJHSA-N
MW238.33 g/mol
LogP3.39
Rot. Bonds5

About N-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine

N-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine (PubChem CID 81222001) has the molecular formula C16H18N2 and a molecular weight of 238.33 g/mol. Its IUPAC name is N-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine
PubChem CID81222001
Molecular FormulaC16H18N2
Molecular Weight238.33 g/mol
Exact Mass238.15
IUPAC NameN-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine
SMILESC(=C/c1ccc2cccnc2c1)\CCNC1CC1
InChIInChI=1S/C16H18N2/c1(2-10-17-15-8-9-15)4-13-6-7-14-5-3-11-18-16(14)12-13/h1,3-7,11-12,15,17H,2,8-10H2/b4-1+
InChIKeyCIMXIOPLPUOGAA-DAFODLJHSA-N
XLogP3.39
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.33
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine?
The IUPAC name of N-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine (CID 81222001) is N-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine.
What is the SMILES notation for N-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine?
The canonical SMILES for N-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine is C(=C/c1ccc2cccnc2c1)\CCNC1CC1.
What is the InChIKey of N-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine?
The InChIKey is CIMXIOPLPUOGAA-DAFODLJHSA-N. The full InChI is InChI=1S/C16H18N2/c1(2-10-17-15-8-9-15)4-13-6-7-14-5-3-11-18-16(14)12-13/h1,3-7,11-12,15,17H,2,8-10H2/b4-1+.
What are the key properties of N-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine?
N-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine has a molecular weight of 238.33 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-quinolin-7-ylbut-3-enyl]cyclopropanamine is sourced from PubChem (CID 81222001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).