(9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine

C15H20N2 — CID 167309321

IUPAC(9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine
SMILESCN1C[C@H]2CCCc3cc(N)cc(c32)C12CC2
InChIInChI=1S/C15H20N2/c1-17-9-11-4-2-3-10-7-12(16)8-13(14(10)11)15(17)5-6-15/h7-8,11H,2-6,9,16H2,1H3/t11-/m1/s1
InChIKeyXXIIIJQZBYGADJ-LLVKDONJSA-N
MW228.34 g/mol
LogP2.62
Rot. Bonds

About (9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine

(9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine (PubChem CID 167309321) has the molecular formula C15H20N2 and a molecular weight of 228.34 g/mol. Its IUPAC name is (9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine.

Molecular Properties

Compound Name(9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine
PubChem CID167309321
Molecular FormulaC15H20N2
Molecular Weight228.34 g/mol
Exact Mass228.16
IUPAC Name(9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine
SMILESCN1C[C@H]2CCCc3cc(N)cc(c32)C12CC2
InChIInChI=1S/C15H20N2/c1-17-9-11-4-2-3-10-7-12(16)8-13(14(10)11)15(17)5-6-15/h7-8,11H,2-6,9,16H2,1H3/t11-/m1/s1
InChIKeyXXIIIJQZBYGADJ-LLVKDONJSA-N
XLogP2.62
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.34
LogP ≤ 52.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine with MolForge

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Related Compounds

8-[(3aS)-8-amino-1,2-dimethyl-3a,4,5,6-tetrahydro-3H-benzo[de]isoquinolin-1-yl]-2-methylspiro[7,8,9,9a-tetrahydro-3H-benzo[de]isoquinoline-1,1'-cyclopropane]-5-amine
CID 167309322
(9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
CID 167309199
(9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309276
11-methylspiro[11-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-triene-13,1'-cyclopropane]-7-amine
CID 167309089
9,9-difluoro-2-methyl-3,7,8,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309269
8-bromo-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 130044107
5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline
CID 171605768
2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine
CID 167309208
5-methyl-5-(3-phenylpyrrolidin-1-yl)-7,8-dihydro-6H-naphthalen-2-amine
CID 67867198
(8R)-8-methyl-5,6,7,8-tetrahydronaphthalen-2-amine
CID 57293578
(9aR)-2-methylspiro[3,7,9,9a-tetrahydro-1H-benzo[de]isoquinoline-8,1'-cyclopropane]-5-amine
CID 167309314
(8R)-8-(4-methylpiperazin-1-yl)-5,6,7,8-tetrahydronaphthalen-2-amine
CID 129395359

Frequently Asked Questions

What is the IUPAC name of (9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine?
The IUPAC name of (9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine (CID 167309321) is (9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine.
What is the SMILES notation for (9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine?
The canonical SMILES for (9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine is CN1C[C@H]2CCCc3cc(N)cc(c32)C12CC2.
What is the InChIKey of (9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine?
The InChIKey is XXIIIJQZBYGADJ-LLVKDONJSA-N. The full InChI is InChI=1S/C15H20N2/c1-17-9-11-4-2-3-10-7-12(16)8-13(14(10)11)15(17)5-6-15/h7-8,11H,2-6,9,16H2,1H3/t11-/m1/s1.
What are the key properties of (9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine?
(9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine has a molecular weight of 228.34 g/mol, XLogP of 2.62, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine is sourced from PubChem (CID 167309321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).