3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine

C23H21ClN2 — CID 142127706

IUPAC3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine
SMILESC=C(/C=C(\C)C1CC1)Nc1nc(-c2ccccc2Cl)cc2ccccc12
InChIInChI=1S/C23H21ClN2/c1-15(17-11-12-17)13-16(2)25-23-19-8-4-3-7-18(19)14-22(26-23)20-9-5-6-10-21(20)24/h3-10,13-14,17H,2,11-12H2,1H3,(H,25,26)/b15-13+
InChIKeyXSDLSIMMDPWQMJ-FYWRMAATSA-N
MW360.89 g/mol
LogP6.84
Rot. Bonds5

About 3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine

3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine (PubChem CID 142127706) has the molecular formula C23H21ClN2 and a molecular weight of 360.89 g/mol. Its IUPAC name is 3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine.

Molecular Properties

Compound Name3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine
PubChem CID142127706
Molecular FormulaC23H21ClN2
Molecular Weight360.89 g/mol
Exact Mass360.14
IUPAC Name3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine
SMILESC=C(/C=C(\C)C1CC1)Nc1nc(-c2ccccc2Cl)cc2ccccc12
InChIInChI=1S/C23H21ClN2/c1-15(17-11-12-17)13-16(2)25-23-19-8-4-3-7-18(19)14-22(26-23)20-9-5-6-10-21(20)24/h3-10,13-14,17H,2,11-12H2,1H3,(H,25,26)/b15-13+
InChIKeyXSDLSIMMDPWQMJ-FYWRMAATSA-N
XLogP6.84
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.89
LogP ≤ 56.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine?
The IUPAC name of 3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine (CID 142127706) is 3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine.
What is the SMILES notation for 3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine?
The canonical SMILES for 3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine is C=C(/C=C(\C)C1CC1)Nc1nc(-c2ccccc2Cl)cc2ccccc12.
What is the InChIKey of 3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine?
The InChIKey is XSDLSIMMDPWQMJ-FYWRMAATSA-N. The full InChI is InChI=1S/C23H21ClN2/c1-15(17-11-12-17)13-16(2)25-23-19-8-4-3-7-18(19)14-22(26-23)20-9-5-6-10-21(20)24/h3-10,13-14,17H,2,11-12H2,1H3,(H,25,26)/b15-13+.
What are the key properties of 3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine?
3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine has a molecular weight of 360.89 g/mol, XLogP of 6.84, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chlorophenyl)-N-[(3E)-4-cyclopropylpenta-1,3-dien-2-yl]isoquinolin-1-amine is sourced from PubChem (CID 142127706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).