2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride

C12H22ClNO — CID 170893273

IUPAC2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride
SMILESCC1=C(CC(N)CO)C(C)(C)CC=C1.Cl
InChIInChI=1S/C12H21NO.ClH/c1-9-5-4-6-12(2,3)11(9)7-10(13)8-14;/h4-5,10,14H,6-8,13H2,1-3H3;1H
InChIKeyFSJXXCADEYDGLI-UHFFFAOYSA-N
MW231.77 g/mol
LogP2.42
Rot. Bonds3

About 2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride

2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride (PubChem CID 170893273) has the molecular formula C12H22ClNO and a molecular weight of 231.77 g/mol. Its IUPAC name is 2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride.

Molecular Properties

Compound Name2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride
PubChem CID170893273
Molecular FormulaC12H22ClNO
Molecular Weight231.77 g/mol
Exact Mass231.14
IUPAC Name2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride
SMILESCC1=C(CC(N)CO)C(C)(C)CC=C1.Cl
InChIInChI=1S/C12H21NO.ClH/c1-9-5-4-6-12(2,3)11(9)7-10(13)8-14;/h4-5,10,14H,6-8,13H2,1-3H3;1H
InChIKeyFSJXXCADEYDGLI-UHFFFAOYSA-N
XLogP2.42
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.77
LogP ≤ 52.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-2-amine
CID 55254458
2-amino-3-(2,4,6-trimethylphenyl)propan-1-ol;hydrochloride
CID 170891844
(2S)-2-amino-3-(4-methylphenyl)propan-1-ol
CID 28804561
2-amino-3-(4,5-dimethylfuran-2-yl)propan-1-ol;hydrochloride
CID 170892169
2-amino-3-(3,5-dimethyl-1,2-oxazol-4-yl)propan-1-ol;hydrochloride
CID 170892789
(2S)-2-amino-3-(2,4-dimethylphenyl)propan-1-ol;hydrochloride
CID 131885660
(E)-4-oxo-4-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)but-2-enal
CID 141487272
2-amino-3-phenylpropan-1-ol;methanamine
CID 162684961
2-amino-3-(6-methyl-2-pyridinyl)propan-1-ol;hydrochloride
CID 170891881
2-amino-3-[4-(3,5-dimethylphenyl)phenyl]propan-1-ol;hydrochloride
CID 170893059
(2S)-2-amino-3-(4-methoxyphenyl)propan-1-ol;hydrochloride
CID 131875869
2-amino-3-[2-(2-methylphenyl)phenyl]propan-1-ol;hydrochloride
CID 170893543

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride?
The IUPAC name of 2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride (CID 170893273) is 2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride.
What is the SMILES notation for 2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride?
The canonical SMILES for 2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride is CC1=C(CC(N)CO)C(C)(C)CC=C1.Cl.
What is the InChIKey of 2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride?
The InChIKey is FSJXXCADEYDGLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21NO.ClH/c1-9-5-4-6-12(2,3)11(9)7-10(13)8-14;/h4-5,10,14H,6-8,13H2,1-3H3;1H.
What are the key properties of 2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride?
2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride has a molecular weight of 231.77 g/mol, XLogP of 2.42, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,6,6-trimethylcyclohexa-1,3-dien-1-yl)propan-1-ol;hydrochloride is sourced from PubChem (CID 170893273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).