N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine

C18H31N — CID 164609141

IUPACN-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNC1CC1
InChIInChI=1S/C18H31N/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-19-18-11-12-18/h7,9,13,18-19H,5-6,8,10-12,14H2,1-4H3/b16-9+,17-13+
InChIKeyWXLRWJRNWFQYSD-LRUHSSMMSA-N
MW261.45 g/mol
LogP5.16
Rot. Bonds9

About N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine

N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine (PubChem CID 164609141) has the molecular formula C18H31N and a molecular weight of 261.45 g/mol. Its IUPAC name is N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine.

Molecular Properties

Compound NameN-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine
PubChem CID164609141
Molecular FormulaC18H31N
Molecular Weight261.45 g/mol
Exact Mass261.25
IUPAC NameN-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine
SMILESCC(C)=CCC/C(C)=C/CC/C(C)=C/CNC1CC1
InChIInChI=1S/C18H31N/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-19-18-11-12-18/h7,9,13,18-19H,5-6,8,10-12,14H2,1-4H3/b16-9+,17-13+
InChIKeyWXLRWJRNWFQYSD-LRUHSSMMSA-N
XLogP5.16
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds9
Heavy Atoms19
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500261.45
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine?
The IUPAC name of N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine (CID 164609141) is N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine.
What is the SMILES notation for N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine?
The canonical SMILES for N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine is CC(C)=CCC/C(C)=C/CC/C(C)=C/CNC1CC1.
What is the InChIKey of N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine?
The InChIKey is WXLRWJRNWFQYSD-LRUHSSMMSA-N. The full InChI is InChI=1S/C18H31N/c1-15(2)7-5-8-16(3)9-6-10-17(4)13-14-19-18-11-12-18/h7,9,13,18-19H,5-6,8,10-12,14H2,1-4H3/b16-9+,17-13+.
What are the key properties of N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine?
N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine has a molecular weight of 261.45 g/mol, XLogP of 5.16, 9 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,6E)-3,7,11-trimethyldodeca-2,6,10-trienyl]cyclopropanamine is sourced from PubChem (CID 164609141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).