1-amino-4-methylpent-4-en-1-ol

C6H13NO — CID 87112346

IUPAC1-amino-4-methylpent-4-en-1-ol
SMILESC=C(C)CCC(N)O
InChIInChI=1S/C6H13NO/c1-5(2)3-4-6(7)8/h6,8H,1,3-4,7H2,2H3
InChIKeyHPQFNACTRUWZSG-UHFFFAOYSA-N
MW115.18 g/mol
LogP0.62
Rot. Bonds3

About 1-amino-4-methylpent-4-en-1-ol

1-amino-4-methylpent-4-en-1-ol (PubChem CID 87112346) has the molecular formula C6H13NO and a molecular weight of 115.18 g/mol. Its IUPAC name is 1-amino-4-methylpent-4-en-1-ol.

Molecular Properties

Compound Name1-amino-4-methylpent-4-en-1-ol
PubChem CID87112346
Molecular FormulaC6H13NO
Molecular Weight115.18 g/mol
Exact Mass115.10
IUPAC Name1-amino-4-methylpent-4-en-1-ol
SMILESC=C(C)CCC(N)O
InChIInChI=1S/C6H13NO/c1-5(2)3-4-6(7)8/h6,8H,1,3-4,7H2,2H3
InChIKeyHPQFNACTRUWZSG-UHFFFAOYSA-N
XLogP0.62
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500115.18
LogP ≤ 50.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-amino-4-methylpent-4-en-1-ol?
The IUPAC name of 1-amino-4-methylpent-4-en-1-ol (CID 87112346) is 1-amino-4-methylpent-4-en-1-ol.
What is the SMILES notation for 1-amino-4-methylpent-4-en-1-ol?
The canonical SMILES for 1-amino-4-methylpent-4-en-1-ol is C=C(C)CCC(N)O.
What is the InChIKey of 1-amino-4-methylpent-4-en-1-ol?
The InChIKey is HPQFNACTRUWZSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H13NO/c1-5(2)3-4-6(7)8/h6,8H,1,3-4,7H2,2H3.
What are the key properties of 1-amino-4-methylpent-4-en-1-ol?
1-amino-4-methylpent-4-en-1-ol has a molecular weight of 115.18 g/mol, XLogP of 0.62, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-4-methylpent-4-en-1-ol is sourced from PubChem (CID 87112346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).