1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine

C18H21IN2 — CID 65478020

IUPAC1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine
SMILESCNCC1Cc2ccccc2CN1Cc1ccc(I)cc1
InChIInChI=1S/C18H21IN2/c1-20-11-18-10-15-4-2-3-5-16(15)13-21(18)12-14-6-8-17(19)9-7-14/h2-9,18,20H,10-13H2,1H3
InChIKeyAEJXCRPPRPYIEL-UHFFFAOYSA-N
MW392.28 g/mol
LogP3.44
Rot. Bonds4

About 1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine

1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine (PubChem CID 65478020) has the molecular formula C18H21IN2 and a molecular weight of 392.28 g/mol. Its IUPAC name is 1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine.

Molecular Properties

Compound Name1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine
PubChem CID65478020
Molecular FormulaC18H21IN2
Molecular Weight392.28 g/mol
Exact Mass392.07
IUPAC Name1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine
SMILESCNCC1Cc2ccccc2CN1Cc1ccc(I)cc1
InChIInChI=1S/C18H21IN2/c1-20-11-18-10-15-4-2-3-5-16(15)13-21(18)12-14-6-8-17(19)9-7-14/h2-9,18,20H,10-13H2,1H3
InChIKeyAEJXCRPPRPYIEL-UHFFFAOYSA-N
XLogP3.44
TPSA15.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.28
LogP ≤ 53.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine?
The IUPAC name of 1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine (CID 65478020) is 1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine.
What is the SMILES notation for 1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine?
The canonical SMILES for 1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine is CNCC1Cc2ccccc2CN1Cc1ccc(I)cc1.
What is the InChIKey of 1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine?
The InChIKey is AEJXCRPPRPYIEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21IN2/c1-20-11-18-10-15-4-2-3-5-16(15)13-21(18)12-14-6-8-17(19)9-7-14/h2-9,18,20H,10-13H2,1H3.
What are the key properties of 1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine?
1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine has a molecular weight of 392.28 g/mol, XLogP of 3.44, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(4-iodophenyl)methyl]-3,4-dihydro-1H-isoquinolin-3-yl]-N-methylmethanamine is sourced from PubChem (CID 65478020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).