1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine

C17H23N3O — CID 104504094

IUPAC1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
SMILESCN(CC1CCCO1)C(CN)c1cncc2ccccc12
InChIInChI=1S/C17H23N3O/c1-20(12-14-6-4-8-21-14)17(9-18)16-11-19-10-13-5-2-3-7-15(13)16/h2-3,5,7,10-11,14,17H,4,6,8-9,12,18H2,1H3
InChIKeyCAFIBPBUYVBUGR-UHFFFAOYSA-N
MW285.39 g/mol
LogP2.35
Rot. Bonds5

About 1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine

1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine (PubChem CID 104504094) has the molecular formula C17H23N3O and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine.

Molecular Properties

Compound Name1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
PubChem CID104504094
Molecular FormulaC17H23N3O
Molecular Weight285.39 g/mol
Exact Mass285.18
IUPAC Name1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
SMILESCN(CC1CCCO1)C(CN)c1cncc2ccccc12
InChIInChI=1S/C17H23N3O/c1-20(12-14-6-4-8-21-14)17(9-18)16-11-19-10-13-5-2-3-7-15(13)16/h2-3,5,7,10-11,14,17H,4,6,8-9,12,18H2,1H3
InChIKeyCAFIBPBUYVBUGR-UHFFFAOYSA-N
XLogP2.35
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-(1-benzothiophen-3-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 62698125
1-(2-cyclopropylphenyl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 79971747
1-isoquinolin-4-yl-N-(2-methoxyethyl)-N-methylethane-1,2-diamine
CID 104504092
1-(3,5-dichlorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61431124
1-(4-ethoxyphenyl)-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61431322
1-isoquinolin-4-yl-N-methyl-3-(oxan-2-yl)propan-1-amine
CID 115856332
1-(1,5-dimethylpyrazol-4-yl)-N-methyl-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 79578592
N-methyl-N-(oxolan-2-ylmethyl)-1-(3,4,5-trifluorophenyl)ethane-1,2-diamine
CID 63052460
N-methyl-1-(6-methyl-3-pyridinyl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 104822193
N-methyl-1-(3-methylimidazol-4-yl)-N-(oxan-2-ylmethyl)ethane-1,2-diamine
CID 66117724
1-(5-bromothiophen-2-yl)-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 54983656
1-(2-chloro-6-fluorophenyl)-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine
CID 61431561

Frequently Asked Questions

What is the IUPAC name of 1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine?
The IUPAC name of 1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine (CID 104504094) is 1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine.
What is the SMILES notation for 1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine?
The canonical SMILES for 1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine is CN(CC1CCCO1)C(CN)c1cncc2ccccc12.
What is the InChIKey of 1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine?
The InChIKey is CAFIBPBUYVBUGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O/c1-20(12-14-6-4-8-21-14)17(9-18)16-11-19-10-13-5-2-3-7-15(13)16/h2-3,5,7,10-11,14,17H,4,6,8-9,12,18H2,1H3.
What are the key properties of 1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine?
1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine has a molecular weight of 285.39 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isoquinolin-4-yl-N-methyl-N-(oxolan-2-ylmethyl)ethane-1,2-diamine is sourced from PubChem (CID 104504094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).