3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol

C13H17NO — CID 91498711

IUPAC3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol
SMILESNC(O)CCC1=CCC2C=CC=CC2=C1
InChIInChI=1S/C13H17NO/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,9,11,13,15H,6-8,14H2
InChIKeyZKANSFQMHXMUGB-UHFFFAOYSA-N
MW203.28 g/mol
LogP2.04
Rot. Bonds3

About 3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol

3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol (PubChem CID 91498711) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is 3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol.

Molecular Properties

Compound Name3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol
PubChem CID91498711
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol
SMILESNC(O)CCC1=CCC2C=CC=CC2=C1
InChIInChI=1S/C13H17NO/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,9,11,13,15H,6-8,14H2
InChIKeyZKANSFQMHXMUGB-UHFFFAOYSA-N
XLogP2.04
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-Amino-3-cyclohexa-2,4-dien-1-ylpropan-1-ol
CID 68241255
3-[(4aS)-7-(3-aminopropyl)-4,4a,5,6-tetrahydronaphthalen-2-yl]propan-1-ol
CID 68342981
(4Z)-1-amino-4-(3-methylcyclohexa-1,5-dien-1-yl)hepta-4,6-dien-1-ol
CID 88903986
1-Amino-4-cyclohexa-2,4-dien-1-ylbutan-1-ol
CID 89225899
1-Amino-4-cyclohexa-1,5-dien-1-ylpentan-1-ol
CID 91325232
2-[4-(Aminomethyl)cyclohexa-2,4-dien-1-yl]ethanol
CID 118888365
Amino-(2,4-dimethylcyclohexa-2,4-dien-1-yl)methanol
CID 141968241
(Z,4Z)-2-(aminomethyl)-4-ethylidenehept-5-en-1-ol;ethane
CID 142013513
(Z,4Z)-2-(aminomethyl)-4-ethylidenehept-5-en-1-ol;ethane
CID 142013519
[Hydroxy-(2,4,6-trimethylcyclohexa-2,4-dien-1-yl)methyl]azanium
CID 163529506
CID 176580826
CID 176580826
(Z,4Z)-2-(aminomethyl)-4-ethylidenehept-5-en-1-ol
CID 142013514

Frequently Asked Questions

What is the IUPAC name of 3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol?
The IUPAC name of 3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol (CID 91498711) is 3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol.
What is the SMILES notation for 3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol?
The canonical SMILES for 3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol is NC(O)CCC1=CCC2C=CC=CC2=C1.
What is the InChIKey of 3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol?
The InChIKey is ZKANSFQMHXMUGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO/c14-13(15)8-6-10-5-7-11-3-1-2-4-12(11)9-10/h1-5,9,11,13,15H,6-8,14H2.
What are the key properties of 3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol?
3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol has a molecular weight of 203.28 g/mol, XLogP of 2.04, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,4a-dihydronaphthalen-2-yl)-1-aminopropan-1-ol is sourced from PubChem (CID 91498711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).