3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine

C16H22N4O — CID 102712947

IUPAC3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine
SMILESCc1cc2c(NCCN3CCOCC3)ccc(N)c2cn1
InChIInChI=1S/C16H22N4O/c1-12-10-13-14(11-19-12)15(17)2-3-16(13)18-4-5-20-6-8-21-9-7-20/h2-3,10-11,18H,4-9,17H2,1H3
InChIKeyLWGPHJBRQXKIGT-UHFFFAOYSA-N
MW286.38 g/mol
LogP1.87
Rot. Bonds4

About 3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine

3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine (PubChem CID 102712947) has the molecular formula C16H22N4O and a molecular weight of 286.38 g/mol. Its IUPAC name is 3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine.

Molecular Properties

Compound Name3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine
PubChem CID102712947
Molecular FormulaC16H22N4O
Molecular Weight286.38 g/mol
Exact Mass286.18
IUPAC Name3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine
SMILESCc1cc2c(NCCN3CCOCC3)ccc(N)c2cn1
InChIInChI=1S/C16H22N4O/c1-12-10-13-14(11-19-12)15(17)2-3-16(13)18-4-5-20-6-8-21-9-7-20/h2-3,10-11,18H,4-9,17H2,1H3
InChIKeyLWGPHJBRQXKIGT-UHFFFAOYSA-N
XLogP1.87
TPSA63.41 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine
CID 102713341
5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
CID 102713105
3-methyl-5-N-[2-(1,2,4-oxadiazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 106393818
3-methyl-5-N-[2-(1H-1,2,4-triazol-5-yl)ethyl]isoquinoline-5,8-diamine
CID 102713442
5-N-[2-(4-methylpiperazin-1-yl)ethyl]isoquinoline-5,8-diamine
CID 60924256
3-methyl-5-(1,4-oxazepan-4-yl)isoquinolin-8-amine
CID 102713352
5-N-(3-morpholin-4-ylpropyl)quinoline-5,8-diamine
CID 43449552
2-chloro-1-N-(2-morpholin-4-ylethyl)benzene-1,4-diamine
CID 28904413
4-methylsulfonyl-1-N-(2-morpholin-4-ylethyl)benzene-1,2-diamine
CID 43448000
2,4,5-trimethyl-N-(2-morpholin-4-ylethyl)aniline
CID 82498851
6-methyl-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 67328297
5-methyl-N-(2-morpholin-4-ylethyl)pyridin-2-amine
CID 23551658

Frequently Asked Questions

What is the IUPAC name of 3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine?
The IUPAC name of 3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine (CID 102712947) is 3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine.
What is the SMILES notation for 3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine?
The canonical SMILES for 3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine is Cc1cc2c(NCCN3CCOCC3)ccc(N)c2cn1.
What is the InChIKey of 3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine?
The InChIKey is LWGPHJBRQXKIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N4O/c1-12-10-13-14(11-19-12)15(17)2-3-16(13)18-4-5-20-6-8-21-9-7-20/h2-3,10-11,18H,4-9,17H2,1H3.
What are the key properties of 3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine?
3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine has a molecular weight of 286.38 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-5-N-(2-morpholin-4-ylethyl)isoquinoline-5,8-diamine is sourced from PubChem (CID 102712947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).