(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride

C15H29BClNO2 — CID 138393824

IUPAC(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
SMILESCC(C)[C@H](N)B1O[C@]2(C)C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl
InChIInChI=1S/C15H28BNO2.ClH/c1-9(2)12(17)16-18-14(5)8-10-7-11(13(10,3)4)15(14,6)19-16;/h9-12H,7-8,17H2,1-6H3;1H/t10-,11-,12-,14+,15-;/m0./s1
InChIKeyHOXLMVYTESWCRR-MESQRMADSA-N
MW301.67 g/mol
LogP3.05
Rot. Bonds2

About (1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride

(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride (PubChem CID 138393824) has the molecular formula C15H29BClNO2 and a molecular weight of 301.67 g/mol. Its IUPAC name is (1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
PubChem CID138393824
Molecular FormulaC15H29BClNO2
Molecular Weight301.67 g/mol
Exact Mass301.20
IUPAC Name(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
SMILESCC(C)[C@H](N)B1O[C@]2(C)C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl
InChIInChI=1S/C15H28BNO2.ClH/c1-9(2)12(17)16-18-14(5)8-10-7-11(13(10,3)4)15(14,6)19-16;/h9-12H,7-8,17H2,1-6H3;1H/t10-,11-,12-,14+,15-;/m0./s1
InChIKeyHOXLMVYTESWCRR-MESQRMADSA-N
XLogP3.05
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.67
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 18723915
methane;2,4,6,9,9-pentamethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane;2,4,4,5,5-pentamethyl-1,3,2-dioxaborolane
CID 160575413
(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
CID 56972088
(1S)-2-methyl-1-[(2S,6R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 59041462
(1R)-2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine;hydrochloride
CID 153315417
(1S)-2-methyl-1-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)propan-1-amine
CID 142436774
1-methyl-2-[(1R,2S,6R,8R)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pyrrolidine
CID 58836630
2-phenyl-1-[(2S)-2,9,9-trimethyl-6-propan-2-yl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]ethanamine
CID 142596624
(1R,2R)-2-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butan-1-amine
CID 91667149
[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]methanediamine
CID 149128780
(2S,6R)-4-[(1S)-1-chloro-2-methylpropyl]-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decane
CID 59041458
(1R)-1-[(1R,2S,6R,8R)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 58021886

Frequently Asked Questions

What is the IUPAC name of (1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride?
The IUPAC name of (1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride (CID 138393824) is (1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride.
What is the SMILES notation for (1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride?
The canonical SMILES for (1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride is CC(C)[C@H](N)B1O[C@]2(C)C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1.Cl.
What is the InChIKey of (1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride?
The InChIKey is HOXLMVYTESWCRR-MESQRMADSA-N. The full InChI is InChI=1S/C15H28BNO2.ClH/c1-9(2)12(17)16-18-14(5)8-10-7-11(13(10,3)4)15(14,6)19-16;/h9-12H,7-8,17H2,1-6H3;1H/t10-,11-,12-,14+,15-;/m0./s1.
What are the key properties of (1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride?
(1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride has a molecular weight of 301.67 g/mol, XLogP of 3.05, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-2-methyl-1-[(1S,2S,6R,8S)-2,6,9,9-tetramethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 138393824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).