3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol

C12H21NO — CID 158686645

IUPAC3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol
SMILESC=C(N)C(C)=CC.C=C(O)C(C)=CC
InChIInChI=1S/C6H11N.C6H10O/c2*1-4-5(2)6(3)7/h4H,3,7H2,1-2H3;4,7H,3H2,1-2H3
InChIKeyIFVAOSJYJHYSKB-UHFFFAOYSA-N
MW195.31 g/mol
LogP3.45
Rot. Bonds2

About 3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol

3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol (PubChem CID 158686645) has the molecular formula C12H21NO and a molecular weight of 195.31 g/mol. Its IUPAC name is 3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol.

Molecular Properties

Compound Name3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol
PubChem CID158686645
Molecular FormulaC12H21NO
Molecular Weight195.31 g/mol
Exact Mass195.16
IUPAC Name3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol
SMILESC=C(N)C(C)=CC.C=C(O)C(C)=CC
InChIInChI=1S/C6H11N.C6H10O/c2*1-4-5(2)6(3)7/h4H,3,7H2,1-2H3;4,7H,3H2,1-2H3
InChIKeyIFVAOSJYJHYSKB-UHFFFAOYSA-N
XLogP3.45
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.31
LogP ≤ 53.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol
CID 142544255
(3E,5Z)-6-amino-2,4-dimethylhepta-1,3,5-trien-3-ol
CID 88226427
(2Z,4Z,6E)-2-amino-4,5-dimethylocta-2,4,6-trien-3-ol
CID 88566743
(3Z,5Z)-3-amino-2-methylhepta-1,3,5-trien-4-ol
CID 88890672
(2E,4E)-4-amino-7-methylocta-2,4,7-trien-3-ol
CID 89010550
(2E,4E)-4-amino-6-methylhepta-2,4,6-trien-3-ol
CID 132032641
(3E,4Z,7Z,9Z)-5-amino-3-ethylidene-8-methyl-6-methylideneundeca-1,4,7,9-tetraen-2-ol
CID 137503908
(3E)-5-amino-3-(fluoromethyl)hexa-1,3,5-trien-2-ol;fluoromethane
CID 142544254
(3Z)-5-amino-3-methylhexa-1,3,5-trien-2-ol
CID 143879016
(2E,4Z)-3-amino-5-methylocta-2,4,7-trien-4-ol;ethane
CID 144037301
(3E)-4-amino-5-methylhexa-1,3,5-trien-2-ol
CID 144057988
(4E)-5-amino-2,6-dimethylhepta-2,4,6-trien-3-ol;ethane
CID 144914692

Frequently Asked Questions

What is the IUPAC name of 3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol?
The IUPAC name of 3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol (CID 158686645) is 3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol.
What is the SMILES notation for 3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol?
The canonical SMILES for 3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol is C=C(N)C(C)=CC.C=C(O)C(C)=CC.
What is the InChIKey of 3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol?
The InChIKey is IFVAOSJYJHYSKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N.C6H10O/c2*1-4-5(2)6(3)7/h4H,3,7H2,1-2H3;4,7H,3H2,1-2H3.
What are the key properties of 3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol?
3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol has a molecular weight of 195.31 g/mol, XLogP of 3.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylpenta-1,3-dien-2-amine;3-methylpenta-1,3-dien-2-ol is sourced from PubChem (CID 158686645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).