3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol

C10H17NO — CID 91280225

IUPAC3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol
SMILESOCCCNCC1=CCCC=C1
InChIInChI=1S/C10H17NO/c12-8-4-7-11-9-10-5-2-1-3-6-10/h2,5-6,11-12H,1,3-4,7-9H2
InChIKeyWPUWJNFHIFBLTD-UHFFFAOYSA-N
MW167.25 g/mol
LogP1.23
Rot. Bonds5

About 3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol

3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol (PubChem CID 91280225) has the molecular formula C10H17NO and a molecular weight of 167.25 g/mol. Its IUPAC name is 3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol.

Molecular Properties

Compound Name3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol
PubChem CID91280225
Molecular FormulaC10H17NO
Molecular Weight167.25 g/mol
Exact Mass167.13
IUPAC Name3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol
SMILESOCCCNCC1=CCCC=C1
InChIInChI=1S/C10H17NO/c12-8-4-7-11-9-10-5-2-1-3-6-10/h2,5-6,11-12H,1,3-4,7-9H2
InChIKeyWPUWJNFHIFBLTD-UHFFFAOYSA-N
XLogP1.23
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.25
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Cyclohexa-1,5-dien-1-ylmethylamino)-2-fluoropropan-1-ol
CID 144217922
1,2,3,6-Tetrahydropyridin-3-ylmethanol
CID 5248001
2-(Cyclohexa-1,5-dien-1-ylmethylamino)ethanol
CID 67765891
2-[(3-Methylcyclohexa-1,5-dien-1-yl)methylamino]ethanol
CID 68176813
(Z)-1-(ethylamino)-4-[6-(methylamino)cyclohexa-1,3-dien-1-yl]but-3-en-1-ol
CID 70914779
3-(Cyclohexa-1,5-dien-1-ylmethylamino)-1-ethoxypropan-1-ol
CID 70993969
2-[[(2Z,4Z)-4,5-dimethylhepta-2,4,6-trienyl]amino]ethanol
CID 88544382
2-[(3-Methylcyclohexa-2,4-dien-1-yl)amino]ethanol
CID 88992217
1-[[4-(Aminomethyl)cyclohexa-1,5-dien-1-yl]methylamino]ethanol
CID 88993572
2-[[(Z)-2-methylidenepent-3-enyl]amino]ethanol
CID 89861478
2-[[(E)-2-[(Z)-prop-1-enyl]pent-2-enyl]amino]ethanol
CID 90130168
2-[1-(Ethylamino)cyclohexa-2,4-dien-1-yl]ethanol
CID 91512978

Frequently Asked Questions

What is the IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol?
The IUPAC name of 3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol (CID 91280225) is 3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol.
What is the SMILES notation for 3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol?
The canonical SMILES for 3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol is OCCCNCC1=CCCC=C1.
What is the InChIKey of 3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol?
The InChIKey is WPUWJNFHIFBLTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO/c12-8-4-7-11-9-10-5-2-1-3-6-10/h2,5-6,11-12H,1,3-4,7-9H2.
What are the key properties of 3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol?
3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol has a molecular weight of 167.25 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol is sourced from PubChem (CID 91280225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).