1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine

C22H31N3 — CID 134126463

IUPAC1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine
SMILESCN1CC(N(C)c2ccccc2)c2ccc(C(C)(C)C)cc2C1CN
InChIInChI=1S/C22H31N3/c1-22(2,3)16-11-12-18-19(13-16)20(14-23)24(4)15-21(18)25(5)17-9-7-6-8-10-17/h6-13,20-21H,14-15,23H2,1-5H3
InChIKeyDSNYAOJLOCNXSL-UHFFFAOYSA-N
MW337.51 g/mol
LogP4.11
Rot. Bonds3

About 1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine

1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine (PubChem CID 134126463) has the molecular formula C22H31N3 and a molecular weight of 337.51 g/mol. Its IUPAC name is 1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine.

Molecular Properties

Compound Name1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine
PubChem CID134126463
Molecular FormulaC22H31N3
Molecular Weight337.51 g/mol
Exact Mass337.25
IUPAC Name1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine
SMILESCN1CC(N(C)c2ccccc2)c2ccc(C(C)(C)C)cc2C1CN
InChIInChI=1S/C22H31N3/c1-22(2,3)16-11-12-18-19(13-16)20(14-23)24(4)15-21(18)25(5)17-9-7-6-8-10-17/h6-13,20-21H,14-15,23H2,1-5H3
InChIKeyDSNYAOJLOCNXSL-UHFFFAOYSA-N
XLogP4.11
TPSA32.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.51
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine?
The IUPAC name of 1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine (CID 134126463) is 1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine.
What is the SMILES notation for 1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine?
The canonical SMILES for 1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine is CN1CC(N(C)c2ccccc2)c2ccc(C(C)(C)C)cc2C1CN.
What is the InChIKey of 1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine?
The InChIKey is DSNYAOJLOCNXSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H31N3/c1-22(2,3)16-11-12-18-19(13-16)20(14-23)24(4)15-21(18)25(5)17-9-7-6-8-10-17/h6-13,20-21H,14-15,23H2,1-5H3.
What are the key properties of 1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine?
1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine has a molecular weight of 337.51 g/mol, XLogP of 4.11, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(aminomethyl)-7-tert-butyl-N,2-dimethyl-N-phenyl-3,4-dihydro-1H-isoquinolin-4-amine is sourced from PubChem (CID 134126463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).