N-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine

C20H19ClN2 — CID 155349290

IUPACN-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine
SMILESC=C(CC)NCc1nc2ccccc2c(Cl)c1-c1ccccc1
InChIInChI=1S/C20H19ClN2/c1-3-14(2)22-13-18-19(15-9-5-4-6-10-15)20(21)16-11-7-8-12-17(16)23-18/h4-12,22H,2-3,13H2,1H3
InChIKeyXGJYPVCNPVTKRW-UHFFFAOYSA-N
MW322.84 g/mol
LogP5.57
Rot. Bonds5

About N-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine

N-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine (PubChem CID 155349290) has the molecular formula C20H19ClN2 and a molecular weight of 322.84 g/mol. Its IUPAC name is N-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine.

Molecular Properties

Compound NameN-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine
PubChem CID155349290
Molecular FormulaC20H19ClN2
Molecular Weight322.84 g/mol
Exact Mass322.12
IUPAC NameN-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine
SMILESC=C(CC)NCc1nc2ccccc2c(Cl)c1-c1ccccc1
InChIInChI=1S/C20H19ClN2/c1-3-14(2)22-13-18-19(15-9-5-4-6-10-15)20(21)16-11-7-8-12-17(16)23-18/h4-12,22H,2-3,13H2,1H3
InChIKeyXGJYPVCNPVTKRW-UHFFFAOYSA-N
XLogP5.57
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500322.84
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine?
The IUPAC name of N-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine (CID 155349290) is N-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine.
What is the SMILES notation for N-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine?
The canonical SMILES for N-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine is C=C(CC)NCc1nc2ccccc2c(Cl)c1-c1ccccc1.
What is the InChIKey of N-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine?
The InChIKey is XGJYPVCNPVTKRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN2/c1-3-14(2)22-13-18-19(15-9-5-4-6-10-15)20(21)16-11-7-8-12-17(16)23-18/h4-12,22H,2-3,13H2,1H3.
What are the key properties of N-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine?
N-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine has a molecular weight of 322.84 g/mol, XLogP of 5.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chloro-3-phenylquinolin-2-yl)methyl]but-1-en-2-amine is sourced from PubChem (CID 155349290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).