N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine

C14H27NO — CID 106813229

IUPACN-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine
SMILESC=CCCOCCNC1CC(C)(C)CC1C
InChIInChI=1S/C14H27NO/c1-5-6-8-16-9-7-15-13-11-14(3,4)10-12(13)2/h5,12-13,15H,1,6-11H2,2-4H3
InChIKeyWSMJQVURSWZALP-UHFFFAOYSA-N
MW225.38 g/mol
LogP2.99
Rot. Bonds7

About N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine

N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine (PubChem CID 106813229) has the molecular formula C14H27NO and a molecular weight of 225.38 g/mol. Its IUPAC name is N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine.

Molecular Properties

Compound NameN-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine
PubChem CID106813229
Molecular FormulaC14H27NO
Molecular Weight225.38 g/mol
Exact Mass225.21
IUPAC NameN-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine
SMILESC=CCCOCCNC1CC(C)(C)CC1C
InChIInChI=1S/C14H27NO/c1-5-6-8-16-9-7-15-13-11-14(3,4)10-12(13)2/h5,12-13,15H,1,6-11H2,2-4H3
InChIKeyWSMJQVURSWZALP-UHFFFAOYSA-N
XLogP2.99
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.38
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine?
The IUPAC name of N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine (CID 106813229) is N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine.
What is the SMILES notation for N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine?
The canonical SMILES for N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine is C=CCCOCCNC1CC(C)(C)CC1C.
What is the InChIKey of N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine?
The InChIKey is WSMJQVURSWZALP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27NO/c1-5-6-8-16-9-7-15-13-11-14(3,4)10-12(13)2/h5,12-13,15H,1,6-11H2,2-4H3.
What are the key properties of N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine?
N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine has a molecular weight of 225.38 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-but-3-enoxyethyl)-2,4,4-trimethylcyclopentan-1-amine is sourced from PubChem (CID 106813229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).