(3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine

C13H21N — CID 87921387

IUPAC(3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine
SMILESC=C/C=C(/N)CCC1C=C(C)CCC1
InChIInChI=1S/C13H21N/c1-3-5-13(14)9-8-12-7-4-6-11(2)10-12/h3,5,10,12H,1,4,6-9,14H2,2H3/b13-5+
InChIKeyYHUQRYSYHGIZKY-WLRTZDKTSA-N
MW191.32 g/mol
LogP3.54
Rot. Bonds4

About (3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine

(3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine (PubChem CID 87921387) has the molecular formula C13H21N and a molecular weight of 191.32 g/mol. Its IUPAC name is (3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine.

Molecular Properties

Compound Name(3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine
PubChem CID87921387
Molecular FormulaC13H21N
Molecular Weight191.32 g/mol
Exact Mass191.17
IUPAC Name(3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine
SMILESC=C/C=C(/N)CCC1C=C(C)CCC1
InChIInChI=1S/C13H21N/c1-3-5-13(14)9-8-12-7-4-6-11(2)10-12/h3,5,10,12H,1,4,6-9,14H2,2H3/b13-5+
InChIKeyYHUQRYSYHGIZKY-WLRTZDKTSA-N
XLogP3.54
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.32
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine?
The IUPAC name of (3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine (CID 87921387) is (3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine.
What is the SMILES notation for (3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine?
The canonical SMILES for (3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine is C=C/C=C(/N)CCC1C=C(C)CCC1.
What is the InChIKey of (3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine?
The InChIKey is YHUQRYSYHGIZKY-WLRTZDKTSA-N. The full InChI is InChI=1S/C13H21N/c1-3-5-13(14)9-8-12-7-4-6-11(2)10-12/h3,5,10,12H,1,4,6-9,14H2,2H3/b13-5+.
What are the key properties of (3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine?
(3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine has a molecular weight of 191.32 g/mol, XLogP of 3.54, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(3-methylcyclohex-2-en-1-yl)hexa-3,5-dien-3-amine is sourced from PubChem (CID 87921387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).