6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane

C9H17NO — CID 143713797

IUPAC6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane
SMILESC=C(O)C(C)=CC=CN.CC
InChIInChI=1S/C7H11NO.C2H6/c1-6(7(2)9)4-3-5-8;1-2/h3-5,9H,2,8H2,1H3;1-2H3
InChIKeyJROAKTCTHCPEKE-UHFFFAOYSA-N
MW155.24 g/mol
LogP2.50
Rot. Bonds2

About 6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane

6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane (PubChem CID 143713797) has the molecular formula C9H17NO and a molecular weight of 155.24 g/mol. Its IUPAC name is 6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane.

Molecular Properties

Compound Name6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane
PubChem CID143713797
Molecular FormulaC9H17NO
Molecular Weight155.24 g/mol
Exact Mass155.13
IUPAC Name6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane
SMILESC=C(O)C(C)=CC=CN.CC
InChIInChI=1S/C7H11NO.C2H6/c1-6(7(2)9)4-3-5-8;1-2/h3-5,9H,2,8H2,1H3;1-2H3
InChIKeyJROAKTCTHCPEKE-UHFFFAOYSA-N
XLogP2.50
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.24
LogP ≤ 52.50
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

(3Z,5Z)-6-amino-5-methylhexa-1,3,5-trien-2-ol
CID 87152872
(1E,3Z)-1-amino-5-methylhexa-1,3,5-trien-2-ol
CID 88274704
(3E,5Z)-6-amino-4-methylhexa-1,3,5-trien-3-ol
CID 88560254
(3E,4Z,7Z,9Z)-5,10-diamino-3-ethylidene-8-methyl-6-methylidenedeca-1,4,7,9-tetraen-2-ol
CID 88964566
(1Z,3E)-1-amino-4-methylhexa-1,3,5-trien-3-ol
CID 89344463
(2E,4Z)-2-[(Z)-2-aminoethenyl]hexa-2,4-dien-1-ol
CID 135196934
(3Z,6E)-6-[(E)-2-aminoethenyl]octa-1,3,6-trien-2-ol
CID 138631285
(3Z)-5-(aminomethyl)hexa-1,3,5-trien-2-ol;ethane
CID 141936633
(2E,4E)-5-(aminomethyl)hepta-2,4,6-trien-3-ol
CID 142901983
(1E,3E)-1-amino-3-(1-aminoethenyl)hexa-1,3,5-trien-2-ol;ethane
CID 144377550
(3Z,5Z)-3-(aminomethyl)hepta-1,3,5-trien-4-ol;ethane
CID 145191933
(1E,3E,5Z)-1-amino-5-methylhepta-1,3,5-trien-4-ol
CID 145586007

Frequently Asked Questions

What is the IUPAC name of 6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane?
The IUPAC name of 6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane (CID 143713797) is 6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane.
What is the SMILES notation for 6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane?
The canonical SMILES for 6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane is C=C(O)C(C)=CC=CN.CC.
What is the InChIKey of 6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane?
The InChIKey is JROAKTCTHCPEKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO.C2H6/c1-6(7(2)9)4-3-5-8;1-2/h3-5,9H,2,8H2,1H3;1-2H3.
What are the key properties of 6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane?
6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane has a molecular weight of 155.24 g/mol, XLogP of 2.50, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-3-methylhexa-1,3,5-trien-2-ol;ethane is sourced from PubChem (CID 143713797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).