(2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal

C13H21NO — CID 59895559

IUPAC(2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal
SMILESC[C@@H](C=O)C1=CCC2C(N)CCC[C@]12C
InChIInChI=1S/C13H21NO/c1-9(8-15)10-5-6-11-12(14)4-3-7-13(10,11)2/h5,8-9,11-12H,3-4,6-7,14H2,1-2H3/t9-,11?,12?,13+/m0/s1
InChIKeyZCTJXBDGGYFYCP-ZHYKRGJUSA-N
MW207.32 g/mol
LogP2.29
Rot. Bonds2

About (2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal

(2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal (PubChem CID 59895559) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is (2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal.

Molecular Properties

Compound Name(2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal
PubChem CID59895559
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name(2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal
SMILESC[C@@H](C=O)C1=CCC2C(N)CCC[C@]12C
InChIInChI=1S/C13H21NO/c1-9(8-15)10-5-6-11-12(14)4-3-7-13(10,11)2/h5,8-9,11-12H,3-4,6-7,14H2,1-2H3/t9-,11?,12?,13+/m0/s1
InChIKeyZCTJXBDGGYFYCP-ZHYKRGJUSA-N
XLogP2.29
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal?
The IUPAC name of (2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal (CID 59895559) is (2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal.
What is the SMILES notation for (2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal?
The canonical SMILES for (2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal is C[C@@H](C=O)C1=CCC2C(N)CCC[C@]12C.
What is the InChIKey of (2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal?
The InChIKey is ZCTJXBDGGYFYCP-ZHYKRGJUSA-N. The full InChI is InChI=1S/C13H21NO/c1-9(8-15)10-5-6-11-12(14)4-3-7-13(10,11)2/h5,8-9,11-12H,3-4,6-7,14H2,1-2H3/t9-,11?,12?,13+/m0/s1.
What are the key properties of (2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal?
(2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal has a molecular weight of 207.32 g/mol, XLogP of 2.29, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(7aS)-4-amino-7a-methyl-3,3a,4,5,6,7-hexahydroinden-1-yl]propanal is sourced from PubChem (CID 59895559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).