ethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine

C18H32N2 — CID 166079613

IUPACethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C1(C)CC2(CC2)C1.C=CNC.CC
InChIInChI=1S/C13H19N.C3H7N.C2H6/c1-4-11(7-10(2)14)12(3)8-13(9-12)5-6-13;1-3-4-2;1-2/h4,7H,1-2,5-6,8-9,14H2,3H3;3-4H,1H2,2H3;1-2H3/b11-7+;;
InChIKeyGBIZYZWVDYRSJY-FCVAESPPSA-N
MW276.47 g/mol
LogP4.53
Rot. Bonds4

About ethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine

ethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine (PubChem CID 166079613) has the molecular formula C18H32N2 and a molecular weight of 276.47 g/mol. Its IUPAC name is ethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine.

Molecular Properties

Compound Nameethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine
PubChem CID166079613
Molecular FormulaC18H32N2
Molecular Weight276.47 g/mol
Exact Mass276.26
IUPAC Nameethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine
SMILESC=C/C(=C\C(=C)N)C1(C)CC2(CC2)C1.C=CNC.CC
InChIInChI=1S/C13H19N.C3H7N.C2H6/c1-4-11(7-10(2)14)12(3)8-13(9-12)5-6-13;1-3-4-2;1-2/h4,7H,1-2,5-6,8-9,14H2,3H3;3-4H,1H2,2H3;1-2H3/b11-7+;;
InChIKeyGBIZYZWVDYRSJY-FCVAESPPSA-N
XLogP4.53
TPSA38.05 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.47
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine?
The IUPAC name of ethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine (CID 166079613) is ethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine.
What is the SMILES notation for ethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine?
The canonical SMILES for ethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine is C=C/C(=C\C(=C)N)C1(C)CC2(CC2)C1.C=CNC.CC.
What is the InChIKey of ethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine?
The InChIKey is GBIZYZWVDYRSJY-FCVAESPPSA-N. The full InChI is InChI=1S/C13H19N.C3H7N.C2H6/c1-4-11(7-10(2)14)12(3)8-13(9-12)5-6-13;1-3-4-2;1-2/h4,7H,1-2,5-6,8-9,14H2,3H3;3-4H,1H2,2H3;1-2H3/b11-7+;;.
What are the key properties of ethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine?
ethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine has a molecular weight of 276.47 g/mol, XLogP of 4.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-methylethenamine;(3E)-4-(5-methylspiro[2.3]hexan-5-yl)hexa-1,3,5-trien-2-amine is sourced from PubChem (CID 166079613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).