1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol

C9H15NO2 — CID 143583056

IUPAC1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol
SMILESNCC(O)COC1=CCCC=C1
InChIInChI=1S/C9H15NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h2,4-5,8,11H,1,3,6-7,10H2
InChIKeySYCWLHUHDSHXBQ-UHFFFAOYSA-N
MW169.22 g/mol
LogP0.56
Rot. Bonds4

About 1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol

1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol (PubChem CID 143583056) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol.

Molecular Properties

Compound Name1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol
PubChem CID143583056
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol
SMILESNCC(O)COC1=CCCC=C1
InChIInChI=1S/C9H15NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h2,4-5,8,11H,1,3,6-7,10H2
InChIKeySYCWLHUHDSHXBQ-UHFFFAOYSA-N
XLogP0.56
TPSA55.48 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 50.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-Amino-3-[3-(1,1,2,2-tetrafluoroethoxy)cyclohexa-1,3-dien-1-yl]oxypropan-2-ol
CID 143628213
1-Amino-3-[4-(ethoxymethylidene)cyclohexa-2,5-dien-1-yl]oxypropan-2-ol;hydrochloride
CID 20352679
1-Amino-3-[4-(methoxymethylidene)cyclohexa-2,5-dien-1-yl]oxypropan-2-ol;hydrochloride
CID 20352701
1-Amino-3-[4-(ethoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride
CID 70618828
1-Amino-3-[4-(methoxymethylidene)cyclohexa-1,5-dien-1-yl]oxypropan-2-ol;hydrochloride
CID 70619047
1-Amino-3-(2,5-dimethylcyclohexa-1,5-dien-1-yl)oxypropan-2-ol
CID 89297913
1-Amino-3-hexa-2,4-dien-3-yloxypropan-2-ol
CID 90726226
1-Amino-3-penta-1,3-dien-3-yloxypropan-2-ol
CID 123651859
2-[(2E,4Z)-6-(2-aminoethoxy)hepta-2,4-dien-2-yl]oxyethanol
CID 130373264
1-(Propan-2-ylamino)-3-(6-prop-2-enoxycyclohexa-1,5-dien-1-yl)oxypropan-2-ol
CID 141799991
1-amino-3-[(3E,5Z)-hepta-1,3,5-trien-4-yl]oxypropan-2-ol;ethane
CID 142355286
1-Cyclohexa-1,5-dien-1-yloxy-3-(2-hydroxyethylamino)propan-2-ol;ethane
CID 142468551

Frequently Asked Questions

What is the IUPAC name of 1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol?
The IUPAC name of 1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol (CID 143583056) is 1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol.
What is the SMILES notation for 1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol?
The canonical SMILES for 1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol is NCC(O)COC1=CCCC=C1.
What is the InChIKey of 1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol?
The InChIKey is SYCWLHUHDSHXBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c10-6-8(11)7-12-9-4-2-1-3-5-9/h2,4-5,8,11H,1,3,6-7,10H2.
What are the key properties of 1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol?
1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol has a molecular weight of 169.22 g/mol, XLogP of 0.56, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-3-cyclohexa-1,5-dien-1-yloxypropan-2-ol is sourced from PubChem (CID 143583056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).