3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride

C25H35Cl3N2O — CID 142655368

IUPAC3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride
SMILESCC(CN1CCC2(C)c3c(Cl)ccc(N)c3CC1C2(C)C)OCc1ccccc1.Cl.Cl
InChIInChI=1S/C25H33ClN2O.2ClH/c1-17(29-16-18-8-6-5-7-9-18)15-28-13-12-25(4)23-19(14-22(28)24(25,2)3)21(27)11-10-20(23)26;;/h5-11,17,22H,12-16,27H2,1-4H3;2*1H
InChIKeyBZBBVKCMYHOYTK-UHFFFAOYSA-N
MW485.93 g/mol
LogP6.29
Rot. Bonds5

About 3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride

3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride (PubChem CID 142655368) has the molecular formula C25H35Cl3N2O and a molecular weight of 485.93 g/mol. Its IUPAC name is 3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride.

Molecular Properties

Compound Name3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride
PubChem CID142655368
Molecular FormulaC25H35Cl3N2O
Molecular Weight485.93 g/mol
Exact Mass484.18
IUPAC Name3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride
SMILESCC(CN1CCC2(C)c3c(Cl)ccc(N)c3CC1C2(C)C)OCc1ccccc1.Cl.Cl
InChIInChI=1S/C25H33ClN2O.2ClH/c1-17(29-16-18-8-6-5-7-9-18)15-28-13-12-25(4)23-19(14-22(28)24(25,2)3)21(27)11-10-20(23)26;;/h5-11,17,22H,12-16,27H2,1-4H3;2*1H
InChIKeyBZBBVKCMYHOYTK-UHFFFAOYSA-N
XLogP6.29
TPSA38.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.93
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(1R,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 15405807
N,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride
CID 142655303
1,13,13-trimethyl-10-(2-phenylmethoxybutyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-amine;dihydrochloride
CID 142655339
(3aS,9aS)-5-chloro-3a,4,4-trimethyl-1-[(2S)-2-phenylmethoxypropyl]-2,3,9,9a-tetrahydrobenzo[f]indol-8-ol
CID 69347354
(1S,9R)-1,13,13-trimethyl-10-[(2S)-2-phenylmethoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol
CID 11825046
10-benzyl-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 66985207
(9S)-1,13,13-trimethyl-10-[(2R)-2-phenoxypropyl]-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-5-ol
CID 71461590
10-[2-[(2,6-difluorophenyl)methoxy]-3-methylbutyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 142655308
(3R)-1-(2-phenylmethoxypropyl)piperidin-3-amine
CID 171787628
benzyl 3-chloro-6-(1-hydroxyethyl)-6-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 15136305
1-benzyl-4-methyl-4-[2-(2-phenylmethoxypropoxy)ethoxy]piperidine
CID 126572003
(3R)-3-phenylmethoxybutanoyl chloride
CID 13496815

Frequently Asked Questions

What is the IUPAC name of 3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride?
The IUPAC name of 3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride (CID 142655368) is 3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride.
What is the SMILES notation for 3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride?
The canonical SMILES for 3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride is CC(CN1CCC2(C)c3c(Cl)ccc(N)c3CC1C2(C)C)OCc1ccccc1.Cl.Cl.
What is the InChIKey of 3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride?
The InChIKey is BZBBVKCMYHOYTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33ClN2O.2ClH/c1-17(29-16-18-8-6-5-7-9-18)15-28-13-12-25(4)23-19(14-22(28)24(25,2)3)21(27)11-10-20(23)26;;/h5-11,17,22H,12-16,27H2,1-4H3;2*1H.
What are the key properties of 3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride?
3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride has a molecular weight of 485.93 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1,13,13-trimethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride is sourced from PubChem (CID 142655368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).