(2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride

C21H28ClN — CID 76961165

IUPAC(2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride
SMILESC[C@@H](CC1c2ccccc2CCc2ccccc21)CN(C)C.Cl
InChIInChI=1S/C21H27N.ClH/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21;/h4-11,16,21H,12-15H2,1-3H3;1H/t16-;/m0./s1
InChIKeyMCWAFEJHLHEFOD-NTISSMGPSA-N
MW329.92 g/mol
LogP4.93
Rot. Bonds4

About (2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride

(2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride (PubChem CID 76961165) has the molecular formula C21H28ClN and a molecular weight of 329.92 g/mol. Its IUPAC name is (2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride
PubChem CID76961165
Molecular FormulaC21H28ClN
Molecular Weight329.92 g/mol
Exact Mass329.19
IUPAC Name(2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride
SMILESC[C@@H](CC1c2ccccc2CCc2ccccc21)CN(C)C.Cl
InChIInChI=1S/C21H27N.ClH/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21;/h4-11,16,21H,12-15H2,1-3H3;1H/t16-;/m0./s1
InChIKeyMCWAFEJHLHEFOD-NTISSMGPSA-N
XLogP4.93
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.92
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Analyze (2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride with MolForge

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Related Compounds

1-N,1-N-dimethyl-2-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propane-1,2-diamine
CID 82946230
3-(3,4-dihydro-1H-isochromen-1-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 79093089
2-N-[1-(dimethylamino)propan-2-yl]-2-N-ethyl-1,2,3,4-tetrahydronaphthalene-1,2-diamine
CID 103188495
(1R)-1-propan-2-yl-2,3-dihydro-1H-indene
CID 59961726
N'-methyl-N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethyl)ethane-1,2-diamine
CID 23791959
2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylmethylazanium
CID 7009453
N',2-dimethyl-N'-(1,2,3,4-tetrahydronaphthalen-1-ylmethyl)propane-1,3-diamine
CID 63772595
2-N-methyl-2-N-(2-methylbutyl)-1,2,3,4-tetrahydronaphthalene-1,2-diamine
CID 43295683
1-N,1-N-dimethyl-2-N-(1,2,3,4-tetrahydronaphthalen-2-yl)propane-1,2-diamine
CID 82944891
1-(2-methylpropyl)-1,2,3,4-tetrahydronaphthalene
CID 54453127
1-(2,3-dihydro-1H-inden-1-yl)ethanamine
CID 23332534
2-[3-(dimethylamino)propyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaen-6-ol;hydrobromide
CID 22619637

Frequently Asked Questions

What is the IUPAC name of (2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride?
The IUPAC name of (2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride (CID 76961165) is (2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride.
What is the SMILES notation for (2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride?
The canonical SMILES for (2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride is C[C@@H](CC1c2ccccc2CCc2ccccc21)CN(C)C.Cl.
What is the InChIKey of (2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride?
The InChIKey is MCWAFEJHLHEFOD-NTISSMGPSA-N. The full InChI is InChI=1S/C21H27N.ClH/c1-16(15-22(2)3)14-21-19-10-6-4-8-17(19)12-13-18-9-5-7-11-20(18)21;/h4-11,16,21H,12-15H2,1-3H3;1H/t16-;/m0./s1.
What are the key properties of (2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride?
(2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride has a molecular weight of 329.92 g/mol, XLogP of 4.93, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N,N,2-trimethyl-3-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)propan-1-amine;hydrochloride is sourced from PubChem (CID 76961165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).