1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine

C12H23NO — CID 57235498

IUPAC1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine
SMILESC=CC(N)C(OC)C1C(C)CCC1C
InChIInChI=1S/C12H23NO/c1-5-10(13)12(14-4)11-8(2)6-7-9(11)3/h5,8-12H,1,6-7,13H2,2-4H3
InChIKeyIKMDZUDQYALQFM-UHFFFAOYSA-N
MW197.32 g/mol
LogP2.20
Rot. Bonds4

About 1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine

1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine (PubChem CID 57235498) has the molecular formula C12H23NO and a molecular weight of 197.32 g/mol. Its IUPAC name is 1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine.

Molecular Properties

Compound Name1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine
PubChem CID57235498
Molecular FormulaC12H23NO
Molecular Weight197.32 g/mol
Exact Mass197.18
IUPAC Name1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine
SMILESC=CC(N)C(OC)C1C(C)CCC1C
InChIInChI=1S/C12H23NO/c1-5-10(13)12(14-4)11-8(2)6-7-9(11)3/h5,8-12H,1,6-7,13H2,2-4H3
InChIKeyIKMDZUDQYALQFM-UHFFFAOYSA-N
XLogP2.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.32
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine?
The IUPAC name of 1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine (CID 57235498) is 1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine.
What is the SMILES notation for 1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine?
The canonical SMILES for 1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine is C=CC(N)C(OC)C1C(C)CCC1C.
What is the InChIKey of 1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine?
The InChIKey is IKMDZUDQYALQFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23NO/c1-5-10(13)12(14-4)11-8(2)6-7-9(11)3/h5,8-12H,1,6-7,13H2,2-4H3.
What are the key properties of 1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine?
1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine has a molecular weight of 197.32 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,5-dimethylcyclopentyl)-1-methoxybut-3-en-2-amine is sourced from PubChem (CID 57235498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).