N-(2,3,5-trimethylhex-5-enyl)cyclopropanamine

C12H23N — CID 81016607

IUPACN-(2,3,5-trimethylhex-5-enyl)cyclopropanamine
SMILESC=C(C)CC(C)C(C)CNC1CC1
InChIInChI=1S/C12H23N/c1-9(2)7-10(3)11(4)8-13-12-5-6-12/h10-13H,1,5-8H2,2-4H3
InChIKeyWPYIGNRVJROCOJ-UHFFFAOYSA-N
MW181.32 g/mol
LogP2.98
Rot. Bonds6

About N-(2,3,5-trimethylhex-5-enyl)cyclopropanamine

N-(2,3,5-trimethylhex-5-enyl)cyclopropanamine (PubChem CID 81016607) has the molecular formula C12H23N and a molecular weight of 181.32 g/mol. Its IUPAC name is N-(2,3,5-trimethylhex-5-enyl)cyclopropanamine.

Molecular Properties

Compound NameN-(2,3,5-trimethylhex-5-enyl)cyclopropanamine
PubChem CID81016607
Molecular FormulaC12H23N
Molecular Weight181.32 g/mol
Exact Mass181.18
IUPAC NameN-(2,3,5-trimethylhex-5-enyl)cyclopropanamine
SMILESC=C(C)CC(C)C(C)CNC1CC1
InChIInChI=1S/C12H23N/c1-9(2)7-10(3)11(4)8-13-12-5-6-12/h10-13H,1,5-8H2,2-4H3
InChIKeyWPYIGNRVJROCOJ-UHFFFAOYSA-N
XLogP2.98
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.32
LogP ≤ 52.98
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-(2,3,5-trimethylhex-5-enyl)cyclopropanamine?
The IUPAC name of N-(2,3,5-trimethylhex-5-enyl)cyclopropanamine (CID 81016607) is N-(2,3,5-trimethylhex-5-enyl)cyclopropanamine.
What is the SMILES notation for N-(2,3,5-trimethylhex-5-enyl)cyclopropanamine?
The canonical SMILES for N-(2,3,5-trimethylhex-5-enyl)cyclopropanamine is C=C(C)CC(C)C(C)CNC1CC1.
What is the InChIKey of N-(2,3,5-trimethylhex-5-enyl)cyclopropanamine?
The InChIKey is WPYIGNRVJROCOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N/c1-9(2)7-10(3)11(4)8-13-12-5-6-12/h10-13H,1,5-8H2,2-4H3.
What are the key properties of N-(2,3,5-trimethylhex-5-enyl)cyclopropanamine?
N-(2,3,5-trimethylhex-5-enyl)cyclopropanamine has a molecular weight of 181.32 g/mol, XLogP of 2.98, 6 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,3,5-trimethylhex-5-enyl)cyclopropanamine is sourced from PubChem (CID 81016607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).