4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine

C17H23N3 — CID 106776621

IUPAC4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine
SMILESC=CCN(c1ncc(CN)c2ccccc12)C(C)(C)C
InChIInChI=1S/C17H23N3/c1-5-10-20(17(2,3)4)16-15-9-7-6-8-14(15)13(11-18)12-19-16/h5-9,12H,1,10-11,18H2,2-4H3
InChIKeyVKZZBZKLSIRQPB-UHFFFAOYSA-N
MW269.39 g/mol
LogP3.48
Rot. Bonds4

About 4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine

4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine (PubChem CID 106776621) has the molecular formula C17H23N3 and a molecular weight of 269.39 g/mol. Its IUPAC name is 4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine.

Molecular Properties

Compound Name4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine
PubChem CID106776621
Molecular FormulaC17H23N3
Molecular Weight269.39 g/mol
Exact Mass269.19
IUPAC Name4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine
SMILESC=CCN(c1ncc(CN)c2ccccc12)C(C)(C)C
InChIInChI=1S/C17H23N3/c1-5-10-20(17(2,3)4)16-15-9-7-6-8-14(15)13(11-18)12-19-16/h5-9,12H,1,10-11,18H2,2-4H3
InChIKeyVKZZBZKLSIRQPB-UHFFFAOYSA-N
XLogP3.48
TPSA42.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(aminomethyl)-N-(2,2-dimethylpropyl)-N-methylisoquinolin-1-amine
CID 106775794
4-(aminomethyl)-N-methyl-N-(2-methylprop-2-enyl)isoquinolin-1-amine
CID 106776889
4-(aminomethyl)-N-methyl-N-(4-methylphenyl)isoquinolin-1-amine
CID 106775528
4-(aminomethyl)-N-butyl-N-methylisoquinolin-1-amine
CID 106774819
N'-[4-(aminomethyl)isoquinolin-1-yl]-N,N,N'-trimethylpropane-1,3-diamine
CID 106776207
4-(aminomethyl)-N-ethyl-N-(2-methylpropyl)isoquinolin-1-amine
CID 106775131
4-(aminomethyl)-N-cyclopentyl-N-methylisoquinolin-1-amine
CID 106775058
4-(aminomethyl)-N-methyl-N-(2-methylbutyl)isoquinolin-1-amine
CID 106775173
4-(aminomethyl)-N-methyl-N-(4-methylpentan-2-yl)isoquinolin-1-amine
CID 106775822
(1-methylisoquinolin-4-yl)methanamine
CID 105435219
N-tert-butyl-2-methyl-5-(methylaminomethyl)-N-prop-2-enylpyrimidin-4-amine
CID 114216478
N-tert-butyl-N-prop-2-enylpyridin-3-amine
CID 59409529

Frequently Asked Questions

What is the IUPAC name of 4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine?
The IUPAC name of 4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine (CID 106776621) is 4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine.
What is the SMILES notation for 4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine?
The canonical SMILES for 4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine is C=CCN(c1ncc(CN)c2ccccc12)C(C)(C)C.
What is the InChIKey of 4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine?
The InChIKey is VKZZBZKLSIRQPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3/c1-5-10-20(17(2,3)4)16-15-9-7-6-8-14(15)13(11-18)12-19-16/h5-9,12H,1,10-11,18H2,2-4H3.
What are the key properties of 4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine?
4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine has a molecular weight of 269.39 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(aminomethyl)-N-tert-butyl-N-prop-2-enylisoquinolin-1-amine is sourced from PubChem (CID 106776621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).