3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol

C13H21NO — CID 163970539

IUPAC3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol
SMILESC=C(CCNCCCO)CC1=CC=CC1
InChIInChI=1S/C13H21NO/c1-12(7-9-14-8-4-10-15)11-13-5-2-3-6-13/h2-3,5,14-15H,1,4,6-11H2
InChIKeySPPMQMBVJFQXKK-UHFFFAOYSA-N
MW207.32 g/mol
LogP2.18
Rot. Bonds8

About 3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol

3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol (PubChem CID 163970539) has the molecular formula C13H21NO and a molecular weight of 207.32 g/mol. Its IUPAC name is 3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol.

Molecular Properties

Compound Name3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol
PubChem CID163970539
Molecular FormulaC13H21NO
Molecular Weight207.32 g/mol
Exact Mass207.16
IUPAC Name3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol
SMILESC=C(CCNCCCO)CC1=CC=CC1
InChIInChI=1S/C13H21NO/c1-12(7-9-14-8-4-10-15)11-13-5-2-3-6-13/h2-3,5,14-15H,1,4,6-11H2
InChIKeySPPMQMBVJFQXKK-UHFFFAOYSA-N
XLogP2.18
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.32
LogP ≤ 52.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-(Oct-7-enylamino)propan-1-ol
CID 15457837
3-(Octadec-9-enylamino)propan-1-ol
CID 54144567
3-[[(Z)-octadec-9-enyl]amino]propan-1-ol
CID 87358148
3-[2-(4-Ethenyl-7-methylcyclohepta-2,4-dien-1-yl)ethylamino]propan-1-ol
CID 89351781
3-(Cyclohexa-1,5-dien-1-ylmethylamino)propan-1-ol
CID 91280225
4-[(4-Methylcyclohexa-1,3-dien-1-yl)methylamino]butan-2-ol
CID 123696256
3-[[(9Z,12Z)-octadeca-9,12-dienyl]amino]propan-1-ol
CID 134205305
3-[[(Z)-icos-11-enyl]amino]propan-1-ol
CID 141139977
3-[[(Z)-nonadec-10-enyl]amino]propan-1-ol
CID 141139978
3-(Octadeca-9,12-dienylamino)propan-1-ol
CID 142667492
(4Z,6Z)-1-(butylamino)-4-ethenyl-5-methylocta-4,6-dien-1-ol
CID 143707490
(3Z)-3-ethenyl-4-(pyrrolidin-2-ylmethyl)hexa-3,5-dien-1-ol
CID 145138500

Frequently Asked Questions

What is the IUPAC name of 3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol?
The IUPAC name of 3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol (CID 163970539) is 3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol.
What is the SMILES notation for 3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol?
The canonical SMILES for 3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol is C=C(CCNCCCO)CC1=CC=CC1.
What is the InChIKey of 3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol?
The InChIKey is SPPMQMBVJFQXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO/c1-12(7-9-14-8-4-10-15)11-13-5-2-3-6-13/h2-3,5,14-15H,1,4,6-11H2.
What are the key properties of 3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol?
3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol has a molecular weight of 207.32 g/mol, XLogP of 2.18, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(cyclopenta-1,3-dien-1-ylmethyl)but-3-enylamino]propan-1-ol is sourced from PubChem (CID 163970539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).