ethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine

C13H31NO — CID 166167866

IUPACethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine
SMILESC=C(C)CC(C)(C)CNC.CC.CCO
InChIInChI=1S/C9H19N.C2H6O.C2H6/c1-8(2)6-9(3,4)7-10-5;1-2-3;1-2/h10H,1,6-7H2,2-5H3;3H,2H2,1H3;1-2H3
InChIKeyLCZFIVWJJYXZTP-UHFFFAOYSA-N
MW217.40 g/mol
LogP3.22
Rot. Bonds4

About ethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine

ethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine (PubChem CID 166167866) has the molecular formula C13H31NO and a molecular weight of 217.40 g/mol. Its IUPAC name is ethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine.

Molecular Properties

Compound Nameethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine
PubChem CID166167866
Molecular FormulaC13H31NO
Molecular Weight217.40 g/mol
Exact Mass217.24
IUPAC Nameethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine
SMILESC=C(C)CC(C)(C)CNC.CC.CCO
InChIInChI=1S/C9H19N.C2H6O.C2H6/c1-8(2)6-9(3,4)7-10-5;1-2-3;1-2/h10H,1,6-7H2,2-5H3;3H,2H2,1H3;1-2H3
InChIKeyLCZFIVWJJYXZTP-UHFFFAOYSA-N
XLogP3.22
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.40
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 160601103
ethane;3,3,5,5-tetramethyl-6-(methylamino)hexan-2-one
CID 144770471
4,4,6-trimethylhept-6-enenitrile
CID 163774167
2,4,4,6,6,8,8-heptamethylundec-1-ene
CID 140893403
2,4,4-trimethylhepta-1,6-diene
CID 15205594
3,3-dimethyl-4-(methylamino)-N-[(E)-3-(methylamino)-1-oxobut-2-en-2-yl]butanamide
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CID 552026

Frequently Asked Questions

What is the IUPAC name of ethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine?
The IUPAC name of ethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine (CID 166167866) is ethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine.
What is the SMILES notation for ethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine?
The canonical SMILES for ethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine is C=C(C)CC(C)(C)CNC.CC.CCO.
What is the InChIKey of ethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine?
The InChIKey is LCZFIVWJJYXZTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H19N.C2H6O.C2H6/c1-8(2)6-9(3,4)7-10-5;1-2-3;1-2/h10H,1,6-7H2,2-5H3;3H,2H2,1H3;1-2H3.
What are the key properties of ethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine?
ethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine has a molecular weight of 217.40 g/mol, XLogP of 3.22, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;ethanol;N,2,2,4-tetramethylpent-4-en-1-amine is sourced from PubChem (CID 166167866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).