3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol

C14H25NO3 — CID 130373273

IUPAC3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol
SMILESCOCCCCOC1=CCCC(C(O)CCN)=C1
InChIInChI=1S/C14H25NO3/c1-17-9-2-3-10-18-13-6-4-5-12(11-13)14(16)7-8-15/h6,11,14,16H,2-5,7-10,15H2,1H3
InChIKeyPCSIVUFJILTDBS-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.74
Rot. Bonds9

About 3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol

3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol (PubChem CID 130373273) has the molecular formula C14H25NO3 and a molecular weight of 255.36 g/mol. Its IUPAC name is 3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol.

Molecular Properties

Compound Name3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol
PubChem CID130373273
Molecular FormulaC14H25NO3
Molecular Weight255.36 g/mol
Exact Mass255.18
IUPAC Name3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol
SMILESCOCCCCOC1=CCCC(C(O)CCN)=C1
InChIInChI=1S/C14H25NO3/c1-17-9-2-3-10-18-13-6-4-5-12(11-13)14(16)7-8-15/h6,11,14,16H,2-5,7-10,15H2,1H3
InChIKeyPCSIVUFJILTDBS-UHFFFAOYSA-N
XLogP1.74
TPSA64.71 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol?
The IUPAC name of 3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol (CID 130373273) is 3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol.
What is the SMILES notation for 3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol?
The canonical SMILES for 3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol is COCCCCOC1=CCCC(C(O)CCN)=C1.
What is the InChIKey of 3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol?
The InChIKey is PCSIVUFJILTDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO3/c1-17-9-2-3-10-18-13-6-4-5-12(11-13)14(16)7-8-15/h6,11,14,16H,2-5,7-10,15H2,1H3.
What are the key properties of 3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol?
3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol has a molecular weight of 255.36 g/mol, XLogP of 1.74, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[3-(4-methoxybutoxy)cyclohexa-1,3-dien-1-yl]propan-1-ol is sourced from PubChem (CID 130373273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).