2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol

C14H29NO — CID 106255841

IUPAC2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol
SMILESC=CCCCCCNCC(CC)(CC)CO
InChIInChI=1S/C14H29NO/c1-4-7-8-9-10-11-15-12-14(5-2,6-3)13-16/h4,15-16H,1,5-13H2,2-3H3
InChIKeyDXGYRVNGEDWZNM-UHFFFAOYSA-N
MW227.39 g/mol
LogP3.12
Rot. Bonds11

About 2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol

2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol (PubChem CID 106255841) has the molecular formula C14H29NO and a molecular weight of 227.39 g/mol. Its IUPAC name is 2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol
PubChem CID106255841
Molecular FormulaC14H29NO
Molecular Weight227.39 g/mol
Exact Mass227.22
IUPAC Name2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol
SMILESC=CCCCCCNCC(CC)(CC)CO
InChIInChI=1S/C14H29NO/c1-4-7-8-9-10-11-15-12-14(5-2,6-3)13-16/h4,15-16H,1,5-13H2,2-3H3
InChIKeyDXGYRVNGEDWZNM-UHFFFAOYSA-N
XLogP3.12
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.39
LogP ≤ 53.12
H-Bond Donors ≤ 52
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 2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol (CID 106255841) is 2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol is C=CCCCCCNCC(CC)(CC)CO.
What is the InChIKey of 2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol?
The InChIKey is DXGYRVNGEDWZNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H29NO/c1-4-7-8-9-10-11-15-12-14(5-2,6-3)13-16/h4,15-16H,1,5-13H2,2-3H3.
What are the key properties of 2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol?
2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol has a molecular weight of 227.39 g/mol, XLogP of 3.12, 11 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[(hept-6-enylamino)methyl]butan-1-ol is sourced from PubChem (CID 106255841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).