5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine

C16H21N3 — CID 102713629

IUPAC5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine
SMILESCc1cc2c(NCC(C)C3CC3)ccc(N)c2cn1
InChIInChI=1S/C16H21N3/c1-10(12-3-4-12)8-19-16-6-5-15(17)14-9-18-11(2)7-13(14)16/h5-7,9-10,12,19H,3-4,8,17H2,1-2H3
InChIKeyCSIRVMWXWKTNJR-UHFFFAOYSA-N
MW255.36 g/mol
LogP3.58
Rot. Bonds4

About 5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine

5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine (PubChem CID 102713629) has the molecular formula C16H21N3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine.

Molecular Properties

Compound Name5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine
PubChem CID102713629
Molecular FormulaC16H21N3
Molecular Weight255.36 g/mol
Exact Mass255.17
IUPAC Name5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine
SMILESCc1cc2c(NCC(C)C3CC3)ccc(N)c2cn1
InChIInChI=1S/C16H21N3/c1-10(12-3-4-12)8-19-16-6-5-15(17)14-9-18-11(2)7-13(14)16/h5-7,9-10,12,19H,3-4,8,17H2,1-2H3
InChIKeyCSIRVMWXWKTNJR-UHFFFAOYSA-N
XLogP3.58
TPSA50.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-N-(2-cyclopropylpropyl)quinoline-5,8-diamine
CID 113474938
5-N-cyclopentyl-3-methylisoquinoline-5,8-diamine
CID 102712921
3-methyl-5-N-(oxolan-3-ylmethyl)isoquinoline-5,8-diamine
CID 102713341
5-N-[2-(dimethylamino)ethyl]-3-methylisoquinoline-5,8-diamine
CID 102712923
3-methyl-5-N-[(1-methylpiperidin-3-yl)methyl]isoquinoline-5,8-diamine
CID 102713266
3-methyl-5-N-(thiolan-3-yl)isoquinoline-5,8-diamine
CID 103062439
2-[(8-amino-3-methylisoquinolin-5-yl)amino]-N-cyclopropylpropanamide
CID 102713604
5-[(8-amino-3-methylisoquinolin-5-yl)amino]pentan-1-ol
CID 107316515
5-N-(2-ethoxyethyl)-3-methylisoquinoline-5,8-diamine
CID 102713105
5-N-[(4-bromophenyl)methyl]-3-methylisoquinoline-5,8-diamine
CID 102713014
3-methyl-5-N-(1,2-oxazol-5-ylmethyl)isoquinoline-5,8-diamine
CID 106414574
5-N-(1H-imidazol-5-ylmethyl)-3-methylisoquinoline-5,8-diamine
CID 102713482

Frequently Asked Questions

What is the IUPAC name of 5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine?
The IUPAC name of 5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine (CID 102713629) is 5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine.
What is the SMILES notation for 5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine?
The canonical SMILES for 5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine is Cc1cc2c(NCC(C)C3CC3)ccc(N)c2cn1.
What is the InChIKey of 5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine?
The InChIKey is CSIRVMWXWKTNJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3/c1-10(12-3-4-12)8-19-16-6-5-15(17)14-9-18-11(2)7-13(14)16/h5-7,9-10,12,19H,3-4,8,17H2,1-2H3.
What are the key properties of 5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine?
5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine has a molecular weight of 255.36 g/mol, XLogP of 3.58, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-N-(2-cyclopropylpropyl)-3-methylisoquinoline-5,8-diamine is sourced from PubChem (CID 102713629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).