N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine

C18H17ClN2 — CID 63941143

IUPACN-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1)c1cncc2ccccc12
InChIInChI=1S/C18H17ClN2/c1-2-21-18(13-7-9-15(19)10-8-13)17-12-20-11-14-5-3-4-6-16(14)17/h3-12,18,21H,2H2,1H3
InChIKeyPQNNLNGOSOQFRM-UHFFFAOYSA-N
MW296.80 g/mol
LogP4.59
Rot. Bonds4

About N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine

N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine (PubChem CID 63941143) has the molecular formula C18H17ClN2 and a molecular weight of 296.80 g/mol. Its IUPAC name is N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine.

Molecular Properties

Compound NameN-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine
PubChem CID63941143
Molecular FormulaC18H17ClN2
Molecular Weight296.80 g/mol
Exact Mass296.11
IUPAC NameN-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine
SMILESCCNC(c1ccc(Cl)cc1)c1cncc2ccccc12
InChIInChI=1S/C18H17ClN2/c1-2-21-18(13-7-9-15(19)10-8-13)17-12-20-11-14-5-3-4-6-16(14)17/h3-12,18,21H,2H2,1H3
InChIKeyPQNNLNGOSOQFRM-UHFFFAOYSA-N
XLogP4.59
TPSA24.92 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.80
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine?
The IUPAC name of N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine (CID 63941143) is N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine.
What is the SMILES notation for N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine?
The canonical SMILES for N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine is CCNC(c1ccc(Cl)cc1)c1cncc2ccccc12.
What is the InChIKey of N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine?
The InChIKey is PQNNLNGOSOQFRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2/c1-2-21-18(13-7-9-15(19)10-8-13)17-12-20-11-14-5-3-4-6-16(14)17/h3-12,18,21H,2H2,1H3.
What are the key properties of N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine?
N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine has a molecular weight of 296.80 g/mol, XLogP of 4.59, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-chlorophenyl)-isoquinolin-4-ylmethyl]ethanamine is sourced from PubChem (CID 63941143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).