(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol

C17H27NO — CID 153399902

IUPAC(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol
SMILESC=c1ccc(N)c/c1=C/C=C\C.CC(C)C(C)(C)O
InChIInChI=1S/C11H13N.C6H14O/c1-3-4-5-10-8-11(12)7-6-9(10)2;1-5(2)6(3,4)7/h3-8H,2,12H2,1H3;5,7H,1-4H3/b4-3-,10-5-;
InChIKeyNSCXXTWKPFDXCY-RFPOSHNXSA-N
MW261.41 g/mol
LogP2.45
Rot. Bonds2

About (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol

(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol (PubChem CID 153399902) has the molecular formula C17H27NO and a molecular weight of 261.41 g/mol. Its IUPAC name is (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol.

Molecular Properties

Compound Name(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol
PubChem CID153399902
Molecular FormulaC17H27NO
Molecular Weight261.41 g/mol
Exact Mass261.21
IUPAC Name(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol
SMILESC=c1ccc(N)c/c1=C/C=C\C.CC(C)C(C)(C)O
InChIInChI=1S/C11H13N.C6H14O/c1-3-4-5-10-8-11(12)7-6-9(10)2;1-5(2)6(3,4)7/h3-8H,2,12H2,1H3;5,7H,1-4H3/b4-3-,10-5-;
InChIKeyNSCXXTWKPFDXCY-RFPOSHNXSA-N
XLogP2.45
TPSA46.25 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.41
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol?
The IUPAC name of (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol (CID 153399902) is (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol.
What is the SMILES notation for (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol?
The canonical SMILES for (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol is C=c1ccc(N)c/c1=C/C=C\C.CC(C)C(C)(C)O.
What is the InChIKey of (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol?
The InChIKey is NSCXXTWKPFDXCY-RFPOSHNXSA-N. The full InChI is InChI=1S/C11H13N.C6H14O/c1-3-4-5-10-8-11(12)7-6-9(10)2;1-5(2)6(3,4)7/h3-8H,2,12H2,1H3;5,7H,1-4H3/b4-3-,10-5-;.
What are the key properties of (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol?
(3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol has a molecular weight of 261.41 g/mol, XLogP of 2.45, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-[(Z)-but-2-enylidene]-4-methylidenecyclohexa-1,5-dien-1-amine;2,3-dimethylbutan-2-ol is sourced from PubChem (CID 153399902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).