4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine

C18H23N3 — CID 106776565

IUPAC4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine
SMILESC#CCN(CCC)c1ncc(CNCC)c2ccccc12
InChIInChI=1S/C18H23N3/c1-4-11-21(12-5-2)18-17-10-8-7-9-16(17)15(14-20-18)13-19-6-3/h1,7-10,14,19H,5-6,11-13H2,2-3H3
InChIKeyHXFRLBRLMGIDCO-UHFFFAOYSA-N
MW281.40 g/mol
LogP3.19
Rot. Bonds7

About 4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine

4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine (PubChem CID 106776565) has the molecular formula C18H23N3 and a molecular weight of 281.40 g/mol. Its IUPAC name is 4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine.

Molecular Properties

Compound Name4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine
PubChem CID106776565
Molecular FormulaC18H23N3
Molecular Weight281.40 g/mol
Exact Mass281.19
IUPAC Name4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine
SMILESC#CCN(CCC)c1ncc(CNCC)c2ccccc12
InChIInChI=1S/C18H23N3/c1-4-11-21(12-5-2)18-17-10-8-7-9-16(17)15(14-20-18)13-19-6-3/h1,7-10,14,19H,5-6,11-13H2,2-3H3
InChIKeyHXFRLBRLMGIDCO-UHFFFAOYSA-N
XLogP3.19
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.40
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-N-ethyl-4-(ethylaminomethyl)isoquinolin-1-amine
CID 106774846
N-ethyl-4-(methylaminomethyl)-N-propylisoquinolin-1-amine
CID 106775114
[1-[ethyl(propyl)amino]isoquinolin-4-yl]methanol
CID 106767974
N-methyl-4-[(2-methylpropylamino)methyl]-N-prop-2-ynylisoquinolin-1-amine
CID 106776537
4-[(cyclopropylamino)methyl]-N-methyl-N-prop-2-ynylisoquinolin-1-amine
CID 106776535
4-(ethylaminomethyl)-N-methyl-N-(thiolan-3-yl)isoquinolin-1-amine
CID 106775170
2-[butyl-[4-(hydroxymethyl)isoquinolin-1-yl]amino]ethanol
CID 106768099
N-ethyl-N-(2-methoxyethyl)-4-(methylaminomethyl)isoquinolin-1-amine
CID 106775669
N-[(1-phenoxyisoquinolin-4-yl)methyl]ethanamine
CID 106777404
N-tert-butyl-4-(ethylaminomethyl)isoquinolin-1-amine
CID 106776820
N-propyl-4-(propylaminomethyl)-N-prop-2-ynylpyridin-3-amine
CID 105074300
4-(aminomethyl)-N-(cyclopropylmethyl)-N-propylisoquinolin-1-amine
CID 106775573

Frequently Asked Questions

What is the IUPAC name of 4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine?
The IUPAC name of 4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine (CID 106776565) is 4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine.
What is the SMILES notation for 4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine?
The canonical SMILES for 4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine is C#CCN(CCC)c1ncc(CNCC)c2ccccc12.
What is the InChIKey of 4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine?
The InChIKey is HXFRLBRLMGIDCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23N3/c1-4-11-21(12-5-2)18-17-10-8-7-9-16(17)15(14-20-18)13-19-6-3/h1,7-10,14,19H,5-6,11-13H2,2-3H3.
What are the key properties of 4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine?
4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine has a molecular weight of 281.40 g/mol, XLogP of 3.19, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(ethylaminomethyl)-N-propyl-N-prop-2-ynylisoquinolin-1-amine is sourced from PubChem (CID 106776565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).