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

C27H40Cl2N2O — CID 142655303

IUPACN,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride
SMILESCNc1ccc(C)c2c1CC1N(CC(C)OCc3ccccc3)CCC2(C)C1(C)C.Cl.Cl
InChIInChI=1S/C27H38N2O.2ClH/c1-19-12-13-23(28-6)22-16-24-26(3,4)27(5,25(19)22)14-15-29(24)17-20(2)30-18-21-10-8-7-9-11-21;;/h7-13,20,24,28H,14-18H2,1-6H3;2*1H
InChIKeyLHBDPYVPGBIKJD-UHFFFAOYSA-N
MW479.54 g/mol
LogP6.40
Rot. Bonds6

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

N,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride (PubChem CID 142655303) has the molecular formula C27H40Cl2N2O and a molecular weight of 479.54 g/mol. Its IUPAC name is N,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride.

Molecular Properties

Compound NameN,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride
PubChem CID142655303
Molecular FormulaC27H40Cl2N2O
Molecular Weight479.54 g/mol
Exact Mass478.25
IUPAC NameN,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride
SMILESCNc1ccc(C)c2c1CC1N(CC(C)OCc3ccccc3)CCC2(C)C1(C)C.Cl.Cl
InChIInChI=1S/C27H38N2O.2ClH/c1-19-12-13-23(28-6)22-16-24-26(3,4)27(5,25(19)22)14-15-29(24)17-20(2)30-18-21-10-8-7-9-11-21;;/h7-13,20,24,28H,14-18H2,1-6H3;2*1H
InChIKeyLHBDPYVPGBIKJD-UHFFFAOYSA-N
XLogP6.40
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.54
LogP ≤ 56.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze N,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride with MolForge

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Related Compounds

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
(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
(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
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)-10-[(2S)-2-[(E)-but-2-enoxy]propyl]-1,13,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-6-ol
CID 59089912
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
2-(3-phenylmethoxybutyl)oxirane
CID 87093258
(3R)-1-(2-phenylmethoxypropyl)piperidin-3-amine
CID 171787628
N-methyl-2-(2-phenylmethoxypropoxy)ethanamine
CID 175417034

Frequently Asked Questions

What is the IUPAC name of N,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride?
The IUPAC name of 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) is N,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride.
What is the SMILES notation for N,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride?
The canonical SMILES for N,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride is CNc1ccc(C)c2c1CC1N(CC(C)OCc3ccccc3)CCC2(C)C1(C)C.Cl.Cl.
What is the InChIKey of N,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride?
The InChIKey is LHBDPYVPGBIKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38N2O.2ClH/c1-19-12-13-23(28-6)22-16-24-26(3,4)27(5,25(19)22)14-15-29(24)17-20(2)30-18-21-10-8-7-9-11-21;;/h7-13,20,24,28H,14-18H2,1-6H3;2*1H.
What are the key properties of N,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride?
N,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride has a molecular weight of 479.54 g/mol, XLogP of 6.40, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,1,3,13,13-pentamethyl-10-(2-phenylmethoxypropyl)-10-azatricyclo[7.3.1.02,7]trideca-2,4,6-trien-6-amine;dihydrochloride is sourced from PubChem (CID 142655303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).