8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine

C16H21N3O — CID 103138752

IUPAC8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine
SMILESCN(CCOCC1CC1)c1ccc(N)c2ccncc12
InChIInChI=1S/C16H21N3O/c1-19(8-9-20-11-12-2-3-12)16-5-4-15(17)13-6-7-18-10-14(13)16/h4-7,10,12H,2-3,8-9,11,17H2,1H3
InChIKeyOLHQSBSMDPLZBB-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.68
Rot. Bonds6

About 8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine

8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine (PubChem CID 103138752) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine.

Molecular Properties

Compound Name8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine
PubChem CID103138752
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine
SMILESCN(CCOCC1CC1)c1ccc(N)c2ccncc12
InChIInChI=1S/C16H21N3O/c1-19(8-9-20-11-12-2-3-12)16-5-4-15(17)13-6-7-18-10-14(13)16/h4-7,10,12H,2-3,8-9,11,17H2,1H3
InChIKeyOLHQSBSMDPLZBB-UHFFFAOYSA-N
XLogP2.68
TPSA51.38 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine?
The IUPAC name of 8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine (CID 103138752) is 8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine.
What is the SMILES notation for 8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine?
The canonical SMILES for 8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine is CN(CCOCC1CC1)c1ccc(N)c2ccncc12.
What is the InChIKey of 8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine?
The InChIKey is OLHQSBSMDPLZBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-19(8-9-20-11-12-2-3-12)16-5-4-15(17)13-6-7-18-10-14(13)16/h4-7,10,12H,2-3,8-9,11,17H2,1H3.
What are the key properties of 8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine?
8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine has a molecular weight of 271.36 g/mol, XLogP of 2.68, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-N-[2-(cyclopropylmethoxy)ethyl]-8-N-methylisoquinoline-5,8-diamine is sourced from PubChem (CID 103138752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).