2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol

C12H21NO — CID 126537762

IUPAC2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol
SMILESC[C@H](NC(C)(C)CO)C1=CCCC=C1
InChIInChI=1S/C12H21NO/c1-10(13-12(2,3)9-14)11-7-5-4-6-8-11/h5,7-8,10,13-14H,4,6,9H2,1-3H3/t10-/m0/s1
InChIKeyMXJKKJHOVBUTQU-JTQLQIEISA-N
MW195.31 g/mol
LogP2.01
Rot. Bonds4

About 2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol

2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol (PubChem CID 126537762) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol.

Molecular Properties

Compound Name2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol
PubChem CID126537762
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol
SMILESC[C@H](NC(C)(C)CO)C1=CCCC=C1
InChIInChI=1S/C12H21NO/c1-10(13-12(2,3)9-14)11-7-5-4-6-8-11/h5,7-8,10,13-14H,4,6,9H2,1-3H3/t10-/m0/s1
InChIKeyMXJKKJHOVBUTQU-JTQLQIEISA-N
XLogP2.01
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

Glutamate Dehydrogenase
CID 168009864
2-[[(3E,5Z)-3-ethenyl-4-fluorohepta-3,5-dienyl]amino]ethanol
CID 142176480
3-(Cyclohexa-1,5-dien-1-ylmethylamino)-2-fluoropropan-1-ol
CID 144217922
2-(Cyclohexa-1,5-dien-1-ylmethylamino)-4,4-difluorobutan-1-ol
CID 162570733
1-(3-Ethenylhexa-3,5-dien-2-ylamino)-3-(3-prop-1-enylhex-3-en-2-ylamino)propan-2-ol
CID 168009865
2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]propan-1-ol
CID 13492930
2-[[(2E)-3,7-dimethylocta-2,6-dienyl]amino]-2-methylpropan-1-ol
CID 13492931
4-[(1-Hydroxybutan-2-ylamino)methyl]cyclohexa-2,4-diene-1-thione
CID 20456616
1-Cyclohexa-1,5-dien-1-yl-2-(propan-2-ylamino)ethanol
CID 20467338
2-(3,7-Dimethylocta-2,6-dienylamino)propan-1-ol
CID 54199179
2-(3,7-Dimethylocta-2,6-dienylamino)-2-methylpropan-1-ol
CID 54323454
2-[(6-Amino-1-methylcyclohexa-2,4-dien-1-yl)amino]ethanol
CID 67043350

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol?
The IUPAC name of 2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol (CID 126537762) is 2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol.
What is the SMILES notation for 2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol?
The canonical SMILES for 2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol is C[C@H](NC(C)(C)CO)C1=CCCC=C1.
What is the InChIKey of 2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol?
The InChIKey is MXJKKJHOVBUTQU-JTQLQIEISA-N. The full InChI is InChI=1S/C12H21NO/c1-10(13-12(2,3)9-14)11-7-5-4-6-8-11/h5,7-8,10,13-14H,4,6,9H2,1-3H3/t10-/m0/s1.
What are the key properties of 2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol?
2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol has a molecular weight of 195.31 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-1-cyclohexa-1,5-dien-1-ylethyl]amino]-2-methylpropan-1-ol is sourced from PubChem (CID 126537762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).