3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine

C12H18N3+ — CID 91806346

IUPAC3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine
SMILESC[N+]1(C)C(CN)=Cc2ccccc2C1N
InChIInChI=1S/C12H18N3/c1-15(2)10(8-13)7-9-5-3-4-6-11(9)12(15)14/h3-7,12H,8,13-14H2,1-2H3/q+1
InChIKeyLKNXMDOOAFMUPW-UHFFFAOYSA-N
MW204.30 g/mol
LogP1.03
Rot. Bonds1

About 3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine

3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine (PubChem CID 91806346) has the molecular formula C12H18N3+ and a molecular weight of 204.30 g/mol. Its IUPAC name is 3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine.

Molecular Properties

Compound Name3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine
PubChem CID91806346
Molecular FormulaC12H18N3+
Molecular Weight204.30 g/mol
Exact Mass204.15
IUPAC Name3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine
SMILESC[N+]1(C)C(CN)=Cc2ccccc2C1N
InChIInChI=1S/C12H18N3/c1-15(2)10(8-13)7-9-5-3-4-6-11(9)12(15)14/h3-7,12H,8,13-14H2,1-2H3/q+1
InChIKeyLKNXMDOOAFMUPW-UHFFFAOYSA-N
XLogP1.03
TPSA52.04 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.30
LogP ≤ 51.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-1-[2-(2-methoxy-1H-inden-1-yl)phenyl]-1H-indene
CID 151729793
phenylmethanamine;titanium(2+)
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1-methanidyl-2-methyl-1H-indene;zirconium
CID 173317989
phenylmethanamine
CID 19864074
ethane;phenylmethanamine;vanadium
CID 158602574
N-butyl-1-[2-(2-methyl-1H-inden-1-yl)phenyl]ethanimine
CID 23015820
1-ethyl-2-methyl-1H-indene
CID 12910549
phenylmethanamine;trihydrobromide
CID 175177372
phenylmethanamine;dodecahydrobromide
CID 175510511
15,16-dimethyltetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13,15-heptaene
CID 15668870
sodium phenylmethanamine
CID 172793696
2,2-dimethylpropane;phenylmethanamine
CID 158787980

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine?
The IUPAC name of 3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine (CID 91806346) is 3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine.
What is the SMILES notation for 3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine?
The canonical SMILES for 3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine is C[N+]1(C)C(CN)=Cc2ccccc2C1N.
What is the InChIKey of 3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine?
The InChIKey is LKNXMDOOAFMUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N3/c1-15(2)10(8-13)7-9-5-3-4-6-11(9)12(15)14/h3-7,12H,8,13-14H2,1-2H3/q+1.
What are the key properties of 3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine?
3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine has a molecular weight of 204.30 g/mol, XLogP of 1.03, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-2,2-dimethyl-1H-isoquinolin-2-ium-1-amine is sourced from PubChem (CID 91806346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).