ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine

C19H29N3O — CID 143705380

IUPACethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine
SMILESCC.CC(C)C=O.c1cc2cc(N[C@@H]3CCNC3)ccc2cn1
InChIInChI=1S/C13H15N3.C4H8O.C2H6/c1-2-12(16-13-4-6-15-9-13)7-10-3-5-14-8-11(1)10;1-4(2)3-5;1-2/h1-3,5,7-8,13,15-16H,4,6,9H2;3-4H,1-2H3;1-2H3/t13-;;/m1../s1
InChIKeyMKROCHRADQTEHF-FFXKMJQXSA-N
MW315.46 g/mol
LogP3.88
Rot. Bonds3

About ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine

ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine (PubChem CID 143705380) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine.

Molecular Properties

Compound Nameethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine
PubChem CID143705380
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Nameethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine
SMILESCC.CC(C)C=O.c1cc2cc(N[C@@H]3CCNC3)ccc2cn1
InChIInChI=1S/C13H15N3.C4H8O.C2H6/c1-2-12(16-13-4-6-15-9-13)7-10-3-5-14-8-11(1)10;1-4(2)3-5;1-2/h1-3,5,7-8,13,15-16H,4,6,9H2;3-4H,1-2H3;1-2H3/t13-;;/m1../s1
InChIKeyMKROCHRADQTEHF-FFXKMJQXSA-N
XLogP3.88
TPSA54.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine?
The IUPAC name of ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine (CID 143705380) is ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine.
What is the SMILES notation for ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine?
The canonical SMILES for ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine is CC.CC(C)C=O.c1cc2cc(N[C@@H]3CCNC3)ccc2cn1.
What is the InChIKey of ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine?
The InChIKey is MKROCHRADQTEHF-FFXKMJQXSA-N. The full InChI is InChI=1S/C13H15N3.C4H8O.C2H6/c1-2-12(16-13-4-6-15-9-13)7-10-3-5-14-8-11(1)10;1-4(2)3-5;1-2/h1-3,5,7-8,13,15-16H,4,6,9H2;3-4H,1-2H3;1-2H3/t13-;;/m1../s1.
What are the key properties of ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine?
ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine has a molecular weight of 315.46 g/mol, XLogP of 3.88, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropanal;N-[(3R)-pyrrolidin-3-yl]isoquinolin-6-amine is sourced from PubChem (CID 143705380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).