(1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine

C20H31NO2 — CID 138672478

IUPAC(1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
SMILESCOC(C)(C)Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C20H31NO2/c1-19(2,22-4)23-16-10-9-14-12-15-8-6-5-7-11-20(3,18(15)21)17(14)13-16/h9-10,13,15,18H,5-8,11-12,21H2,1-4H3/t15-,18-,20+/m0/s1
InChIKeyDVXVZTWGEXHUJW-ZAAXVRCTSA-N
MW317.47 g/mol
LogP4.17
Rot. Bonds3

About (1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine

(1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine (PubChem CID 138672478) has the molecular formula C20H31NO2 and a molecular weight of 317.47 g/mol. Its IUPAC name is (1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine.

Molecular Properties

Compound Name(1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
PubChem CID138672478
Molecular FormulaC20H31NO2
Molecular Weight317.47 g/mol
Exact Mass317.24
IUPAC Name(1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
SMILESCOC(C)(C)Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N
InChIInChI=1S/C20H31NO2/c1-19(2,22-4)23-16-10-9-14-12-15-8-6-5-7-11-20(3,18(15)21)17(14)13-16/h9-10,13,15,18H,5-8,11-12,21H2,1-4H3/t15-,18-,20+/m0/s1
InChIKeyDVXVZTWGEXHUJW-ZAAXVRCTSA-N
XLogP4.17
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.47
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]oxymethyl 2,2-dimethylpropanoate
CID 138672555
(1R,9S,15S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
CID 138672240
(1R,9S,15S)-1-methyl-4-phenylmethoxytricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine
CID 155036156
(1R,9S,16S)-1-methyl-4-(propan-2-yloxymethoxy)tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trien-16-amine
CID 142351095
1-O-[(1R,9S,16S)-16-amino-1-methyl-4-tricyclo[7.6.1.02,7]hexadeca-2(7),3,5-trienyl] 6-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] hexanedioate
CID 139492319
(1R,9R,15R)-15-amino-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-4-ol;hydrochloride
CID 71577923
2-O-[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 138672954
[(1R,9S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl]methanol
CID 153437146
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-[2-(2-methoxyethoxy)ethyl]carbamate
CID 138671887
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] 3-(oxetan-3-yl)propanoate
CID 157393240
[(1R,9S,15S)-15-amino-1-methyl-4-tricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trienyl] N-(4-propan-2-ylphenyl)carbamate
CID 138672261
15-amino-1,5-dimethyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-4-ol
CID 139492163

Frequently Asked Questions

What is the IUPAC name of (1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine?
The IUPAC name of (1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine (CID 138672478) is (1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine.
What is the SMILES notation for (1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine?
The canonical SMILES for (1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine is COC(C)(C)Oc1ccc2c(c1)[C@@]1(C)CCCCC[C@@H](C2)[C@@H]1N.
What is the InChIKey of (1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine?
The InChIKey is DVXVZTWGEXHUJW-ZAAXVRCTSA-N. The full InChI is InChI=1S/C20H31NO2/c1-19(2,22-4)23-16-10-9-14-12-15-8-6-5-7-11-20(3,18(15)21)17(14)13-16/h9-10,13,15,18H,5-8,11-12,21H2,1-4H3/t15-,18-,20+/m0/s1.
What are the key properties of (1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine?
(1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine has a molecular weight of 317.47 g/mol, XLogP of 4.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,15S)-4-(2-methoxypropan-2-yloxy)-1-methyltricyclo[7.5.1.02,7]pentadeca-2(7),3,5-trien-15-amine is sourced from PubChem (CID 138672478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).