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

C12H23BClNO2 — CID 159519942

IUPAC1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
SMILESCCC(N)B1O[C@@H]2CC3CC([C@@H]2O1)C3(C)C.Cl
InChIInChI=1S/C12H22BNO2.ClH/c1-4-10(14)13-15-9-6-7-5-8(11(9)16-13)12(7,2)3;/h7-11H,4-6,14H2,1-3H3;1H/t7?,8?,9-,10?,11+;/m1./s1
InChIKeySHDXWRUKMIJWQW-AZSXGGJKSA-N
MW259.59 g/mol
LogP2.02
Rot. Bonds2

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

1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride (PubChem CID 159519942) has the molecular formula C12H23BClNO2 and a molecular weight of 259.59 g/mol. Its IUPAC name is 1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride.

Molecular Properties

Compound Name1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
PubChem CID159519942
Molecular FormulaC12H23BClNO2
Molecular Weight259.59 g/mol
Exact Mass259.15
IUPAC Name1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride
SMILESCCC(N)B1O[C@@H]2CC3CC([C@@H]2O1)C3(C)C.Cl
InChIInChI=1S/C12H22BNO2.ClH/c1-4-10(14)13-15-9-6-7-5-8(11(9)16-13)12(7,2)3;/h7-11H,4-6,14H2,1-3H3;1H/t7?,8?,9-,10?,11+;/m1./s1
InChIKeySHDXWRUKMIJWQW-AZSXGGJKSA-N
XLogP2.02
TPSA44.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.59
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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

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Related Compounds

3-[(1R,5S)-5,9,9-trimethyl-2,4-dioxa-3-boratricyclo[6.1.1.01,5]decan-3-yl]propan-1-amine
CID 44319653
(R)-3-Methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-amine
CID 44244714
(1R)-3-methyl-1-[(3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methano-1,3,2-benzodioxaborol-2-yl]butan-1-aminium
CID 86680642
[3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propyl]azanium chloride
CID 11472897
3,3,3-trifluoro-1-[(1S,2S,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine
CID 11472898
4,6-Methano-1,3,2-benzodioxaborole-2-methamine,AR-(3-bromopropyl)boronic acid (1S,2S,3R,5S)-(+)-2,3-pinanediol ester
CID 9973867
1-(2,9,9-Trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine
CID 19364746
(S)-3-Methyl-1-((3aS,4S,6S,7aR)-3a,5,5-trimethylhexahydro-4,6-methanobenzo[d][1,3,2]dioxaborol-2-yl)butan-1-amine
CID 20823733
(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.0^{2,6]decan-4-yl]butan-1-amine
CID 21103223
2-Methyl-1-(2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl)propan-1-amine
CID 21344970
1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]pentan-1-amine
CID 22942070
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
CID 22942072

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride?
The IUPAC name of 1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride (CID 159519942) is 1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride.
What is the SMILES notation for 1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride?
The canonical SMILES for 1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride is CCC(N)B1O[C@@H]2CC3CC([C@@H]2O1)C3(C)C.Cl.
What is the InChIKey of 1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride?
The InChIKey is SHDXWRUKMIJWQW-AZSXGGJKSA-N. The full InChI is InChI=1S/C12H22BNO2.ClH/c1-4-10(14)13-15-9-6-7-5-8(11(9)16-13)12(7,2)3;/h7-11H,4-6,14H2,1-3H3;1H/t7?,8?,9-,10?,11+;/m1./s1.
What are the key properties of 1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride?
1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride has a molecular weight of 259.59 g/mol, XLogP of 2.02, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,6R)-9,9-dimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]propan-1-amine;hydrochloride is sourced from PubChem (CID 159519942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).