1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine

C14H31NO — CID 66234263

IUPAC1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine
SMILESCCNC(COCCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H31NO/c1-8-15-12(14(5,6)7)11-16-10-9-13(2,3)4/h12,15H,8-11H2,1-7H3
InChIKeyKDSGZNBHNHAOOO-UHFFFAOYSA-N
MW229.41 g/mol
LogP3.46
Rot. Bonds6

About 1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine

1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine (PubChem CID 66234263) has the molecular formula C14H31NO and a molecular weight of 229.41 g/mol. Its IUPAC name is 1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine.

Molecular Properties

Compound Name1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine
PubChem CID66234263
Molecular FormulaC14H31NO
Molecular Weight229.41 g/mol
Exact Mass229.24
IUPAC Name1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine
SMILESCCNC(COCCC(C)(C)C)C(C)(C)C
InChIInChI=1S/C14H31NO/c1-8-15-12(14(5,6)7)11-16-10-9-13(2,3)4/h12,15H,8-11H2,1-7H3
InChIKeyKDSGZNBHNHAOOO-UHFFFAOYSA-N
XLogP3.46
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.41
LogP ≤ 53.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine?
The IUPAC name of 1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine (CID 66234263) is 1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine.
What is the SMILES notation for 1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine?
The canonical SMILES for 1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine is CCNC(COCCC(C)(C)C)C(C)(C)C.
What is the InChIKey of 1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine?
The InChIKey is KDSGZNBHNHAOOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H31NO/c1-8-15-12(14(5,6)7)11-16-10-9-13(2,3)4/h12,15H,8-11H2,1-7H3.
What are the key properties of 1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine?
1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine has a molecular weight of 229.41 g/mol, XLogP of 3.46, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,3-dimethylbutoxy)-N-ethyl-3,3-dimethylbutan-2-amine is sourced from PubChem (CID 66234263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).