2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine

C16H21N3O — CID 106540400

IUPAC2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine
SMILESCOc1cccc2c(NC3CCCCC3N)nccc12
InChIInChI=1S/C16H21N3O/c1-20-15-8-4-5-12-11(15)9-10-18-16(12)19-14-7-3-2-6-13(14)17/h4-5,8-10,13-14H,2-3,6-7,17H2,1H3,(H,18,19)
InChIKeyXNXSCOWLUGXVLS-UHFFFAOYSA-N
MW271.36 g/mol
LogP2.93
Rot. Bonds3

About 2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine

2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine (PubChem CID 106540400) has the molecular formula C16H21N3O and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine.

Molecular Properties

Compound Name2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine
PubChem CID106540400
Molecular FormulaC16H21N3O
Molecular Weight271.36 g/mol
Exact Mass271.17
IUPAC Name2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine
SMILESCOc1cccc2c(NC3CCCCC3N)nccc12
InChIInChI=1S/C16H21N3O/c1-20-15-8-4-5-12-11(15)9-10-18-16(12)19-14-7-3-2-6-13(14)17/h4-5,8-10,13-14H,2-3,6-7,17H2,1H3,(H,18,19)
InChIKeyXNXSCOWLUGXVLS-UHFFFAOYSA-N
XLogP2.93
TPSA60.17 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-cyclopentyl-5-methoxyisoquinolin-1-amine
CID 106537183
N-(2,3-dimethylcyclopentyl)-5-methoxyisoquinolin-1-amine
CID 106538850
N-(1-azabicyclo[2.2.2]octan-3-yl)-5-methoxyisoquinolin-1-amine
CID 106537339
5-methoxy-N-(oxan-3-yl)isoquinolin-1-amine
CID 106538566
N-[(4-aminocyclohexyl)methyl]-5-methoxyisoquinolin-1-amine
CID 106128982
N-cyclohex-3-en-1-yl-5-methoxyisoquinolin-1-amine
CID 106538942
5-methoxy-N-(1-methylpiperidin-4-yl)isoquinolin-1-amine
CID 106537508
N-(1-ethylpiperidin-3-yl)-5-methoxyisoquinolin-1-amine
CID 106537883
1-cyclopropyl-N'-(5-methoxyisoquinolin-1-yl)ethane-1,2-diamine
CID 106540945
N-(1,2,2a,3,4,8b-hexahydrocyclobuta[a]naphthalen-2-yl)-5-methoxyisoquinolin-1-amine
CID 167801144
4-[(5-methoxyisoquinolin-1-yl)amino]oxolane-3-carboxylic acid
CID 106536285
5-[(5-methoxyisoquinolin-1-yl)amino]-1-methylpiperidin-2-one
CID 106538817

Frequently Asked Questions

What is the IUPAC name of 2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine?
The IUPAC name of 2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine (CID 106540400) is 2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine.
What is the SMILES notation for 2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine?
The canonical SMILES for 2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine is COc1cccc2c(NC3CCCCC3N)nccc12.
What is the InChIKey of 2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine?
The InChIKey is XNXSCOWLUGXVLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O/c1-20-15-8-4-5-12-11(15)9-10-18-16(12)19-14-7-3-2-6-13(14)17/h4-5,8-10,13-14H,2-3,6-7,17H2,1H3,(H,18,19).
What are the key properties of 2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine?
2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine has a molecular weight of 271.36 g/mol, XLogP of 2.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(5-methoxyisoquinolin-1-yl)cyclohexane-1,2-diamine is sourced from PubChem (CID 106540400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).