3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol

C18H28N2O — CID 100903162

IUPAC3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol
SMILESOCCCN[C@@H]1CCC[C@H]2CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C18H28N2O/c21-11-5-10-19-18-9-4-8-16-13-20(14-17(16)18)12-15-6-2-1-3-7-15/h1-3,6-7,16-19,21H,4-5,8-14H2/t16-,17+,18+/m0/s1
InChIKeyMMUWRUWNHDGEMC-RCCFBDPRSA-N
MW288.43 g/mol
LogP2.26
Rot. Bonds6

About 3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol

3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol (PubChem CID 100903162) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is 3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol.

Molecular Properties

Compound Name3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol
PubChem CID100903162
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol
SMILESOCCCN[C@@H]1CCC[C@H]2CN(Cc3ccccc3)C[C@H]21
InChIInChI=1S/C18H28N2O/c21-11-5-10-19-18-9-4-8-16-13-20(14-17(16)18)12-15-6-2-1-3-7-15/h1-3,6-7,16-19,21H,4-5,8-14H2/t16-,17+,18+/m0/s1
InChIKeyMMUWRUWNHDGEMC-RCCFBDPRSA-N
XLogP2.26
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol 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

3-[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]-N-methyl-N-phenylpropanamide
CID 75452590
2-[4-[[(2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl)amino]methyl]pyrazol-1-yl]ethanol
CID 166298244
N-[2-[[(3aR,4S,6aS)-2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl]amino]ethyl]acetamide
CID 99579246
1-[[2-[[[(3aR,4R,8aR)-2-benzyl-3,3a,4,5,6,7,8,8a-octahydro-1H-cyclohepta[c]pyrrol-4-yl]amino]methyl]phenyl]methyl]piperidin-4-ol
CID 100705836
3-[[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]methyl]pentan-1-ol
CID 110021957
(3aS,4S,7aR)-2-benzyl-N-(thiadiazol-4-ylmethyl)-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 129374163
(3aS,4R,6aS)-2-benzyl-N-(2-morpholin-4-ylethyl)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine
CID 99858578
(3aR,4S,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 98166877
(3aR,4R,7aS)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 82390798
(3aS,4R,7aR)-2-benzyl-N-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-amine
CID 129446459
1-[(2-benzyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-yl)amino]-3-pyrrolidin-1-ylpropan-2-ol
CID 110021873
2-benzyl-N-methyl-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-4-amine;dihydrochloride
CID 126845066

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol?
The IUPAC name of 3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol (CID 100903162) is 3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol.
What is the SMILES notation for 3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol?
The canonical SMILES for 3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol is OCCCN[C@@H]1CCC[C@H]2CN(Cc3ccccc3)C[C@H]21.
What is the InChIKey of 3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol?
The InChIKey is MMUWRUWNHDGEMC-RCCFBDPRSA-N. The full InChI is InChI=1S/C18H28N2O/c21-11-5-10-19-18-9-4-8-16-13-20(14-17(16)18)12-15-6-2-1-3-7-15/h1-3,6-7,16-19,21H,4-5,8-14H2/t16-,17+,18+/m0/s1.
What are the key properties of 3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol?
3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol has a molecular weight of 288.43 g/mol, XLogP of 2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,4R,7aR)-2-benzyl-1,3,3a,4,5,6,7,7a-octahydroisoindol-4-yl]amino]propan-1-ol is sourced from PubChem (CID 100903162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).