(7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine

C18H28N2O — CID 97066612

IUPAC(7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESCOc1cccc(CCCN[C@H]2CCN3CCC[C@@H]3C2)c1
InChIInChI=1S/C18H28N2O/c1-21-18-8-2-5-15(13-18)6-3-10-19-16-9-12-20-11-4-7-17(20)14-16/h2,5,8,13,16-17,19H,3-4,6-7,9-12,14H2,1H3/t16-,17+/m0/s1
InChIKeyDQHPUMSWRXQKSJ-DLBZAZTESA-N
MW288.43 g/mol
LogP2.84
Rot. Bonds6

About (7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine

(7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (PubChem CID 97066612) has the molecular formula C18H28N2O and a molecular weight of 288.43 g/mol. Its IUPAC name is (7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.

Molecular Properties

Compound Name(7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
PubChem CID97066612
Molecular FormulaC18H28N2O
Molecular Weight288.43 g/mol
Exact Mass288.22
IUPAC Name(7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
SMILESCOc1cccc(CCCN[C@H]2CCN3CCC[C@@H]3C2)c1
InChIInChI=1S/C18H28N2O/c1-21-18-8-2-5-15(13-18)6-3-10-19-16-9-12-20-11-4-7-17(20)14-16/h2,5,8,13,16-17,19H,3-4,6-7,9-12,14H2,1H3/t16-,17+/m0/s1
InChIKeyDQHPUMSWRXQKSJ-DLBZAZTESA-N
XLogP2.84
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.43
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(7R,8aS)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 129421879
N-[2-(2-methoxyphenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 103847588
1-ethyl-N-[2-(3-methoxyphenyl)ethyl]azepan-4-amine
CID 107850209
N-[1-(3-methoxyphenyl)ethyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 79690670
3-ethyl-N-[2-(3-methoxyphenyl)ethyl]cyclohexan-1-amine
CID 103698599
1-[2-(3-methoxyphenyl)ethyl]-N-propylpiperidin-4-amine
CID 107852949
N-[2-(3-methoxyphenyl)ethyl]-2,6-dimethyloxan-4-amine
CID 103920471
N-[(2,3-dimethoxyphenyl)methyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine
CID 112728549
N-[3-(3-ethoxyphenyl)propyl]cyclopropanamine
CID 79019318
N-[2-(3-methoxyphenyl)ethyl]-4,4-dimethylcyclohexan-1-amine
CID 103698593
N-[2-(3-methoxyphenyl)ethyl]-4-methylcyclohexan-1-amine
CID 103698595
N'-cyclopropyl-N-[(3-methoxyphenyl)methyl]propane-1,3-diamine
CID 113410343

Frequently Asked Questions

What is the IUPAC name of (7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The IUPAC name of (7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine (CID 97066612) is (7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine.
What is the SMILES notation for (7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The canonical SMILES for (7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is COc1cccc(CCCN[C@H]2CCN3CCC[C@@H]3C2)c1.
What is the InChIKey of (7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
The InChIKey is DQHPUMSWRXQKSJ-DLBZAZTESA-N. The full InChI is InChI=1S/C18H28N2O/c1-21-18-8-2-5-15(13-18)6-3-10-19-16-9-12-20-11-4-7-17(20)14-16/h2,5,8,13,16-17,19H,3-4,6-7,9-12,14H2,1H3/t16-,17+/m0/s1.
What are the key properties of (7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine?
(7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine has a molecular weight of 288.43 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aR)-N-[3-(3-methoxyphenyl)propyl]-1,2,3,5,6,7,8,8a-octahydroindolizin-7-amine is sourced from PubChem (CID 97066612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).