(9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine

C15H22N2 — CID 167309199

IUPAC(9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
SMILESCC(C)N1Cc2cc(N)cc3c2[C@@H](CCC3)C1
InChIInChI=1S/C15H22N2/c1-10(2)17-8-12-5-3-4-11-6-14(16)7-13(9-17)15(11)12/h6-7,10,12H,3-5,8-9,16H2,1-2H3/t12-/m0/s1
InChIKeyAALHLIKRVXEYDO-LBPRGKRZSA-N
MW230.35 g/mol
LogP2.91
Rot. Bonds1

About (9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine

(9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine (PubChem CID 167309199) has the molecular formula C15H22N2 and a molecular weight of 230.35 g/mol. Its IUPAC name is (9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine.

Molecular Properties

Compound Name(9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
PubChem CID167309199
Molecular FormulaC15H22N2
Molecular Weight230.35 g/mol
Exact Mass230.18
IUPAC Name(9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine
SMILESCC(C)N1Cc2cc(N)cc3c2[C@@H](CCC3)C1
InChIInChI=1S/C15H22N2/c1-10(2)17-8-12-5-3-4-11-6-14(16)7-13(9-17)15(11)12/h6-7,10,12H,3-5,8-9,16H2,1-2H3/t12-/m0/s1
InChIKeyAALHLIKRVXEYDO-LBPRGKRZSA-N
XLogP2.91
TPSA29.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500230.35
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(9aS)-2-methylspiro[7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline-3,1'-cyclopropane]-5-amine
CID 167309321
11-methylspiro[11-azatricyclo[7.4.1.05,14]tetradeca-5(14),6,8-triene-13,1'-cyclopropane]-7-amine
CID 167309089
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
2-methyl-1,3,3a,4,5,6-hexahydrobenzo[de]isoquinoline-4,8-diamine
CID 167309208
8-bromo-1,2,3,4-tetrahydronaphthalene-1,6-diamine
CID 130044107
(9aS)-8,8-difluoro-2-methyl-3,7,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309329
5-tert-butyl-3,3-dideuterio-2-methyl-7,8,9,9a-tetrahydro-1H-benzo[de]isoquinoline
CID 171605768
(9aR)-2,7,7-trimethyl-3,8,9,9a-tetrahydro-1H-benzo[de]isoquinolin-5-amine
CID 167309276
8-tert-butyl-3,3-dideuterio-2-methyl-3a,4,5,6-tetrahydro-1H-benzo[de]isoquinoline
CID 171605858
(1S,5R)-3-propan-2-yl-3-azabicyclo[3.3.1]nonan-9-one
CID 25324115
7-methyl-3-oxa-7-azatricyclo[7.3.1.05,13]trideca-1(12),9(13),10-trien-11-amine
CID 167309053
2-(1-cyclohexylethyl)-1,3-dihydroisoindol-5-amine
CID 62405782

Frequently Asked Questions

What is the IUPAC name of (9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine?
The IUPAC name of (9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine (CID 167309199) is (9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine.
What is the SMILES notation for (9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine?
The canonical SMILES for (9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine is CC(C)N1Cc2cc(N)cc3c2[C@@H](CCC3)C1.
What is the InChIKey of (9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine?
The InChIKey is AALHLIKRVXEYDO-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H22N2/c1-10(2)17-8-12-5-3-4-11-6-14(16)7-13(9-17)15(11)12/h6-7,10,12H,3-5,8-9,16H2,1-2H3/t12-/m0/s1.
What are the key properties of (9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine?
(9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine has a molecular weight of 230.35 g/mol, XLogP of 2.91, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-propan-2-yl-1,3,7,8,9,9a-hexahydrobenzo[de]isoquinolin-5-amine is sourced from PubChem (CID 167309199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).