1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol

C14H26N2O — CID 143814001

IUPAC1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol
SMILESCCN(C)CCCC(O)NCC1C=CC=CC1
InChIInChI=1S/C14H26N2O/c1-3-16(2)11-7-10-14(17)15-12-13-8-5-4-6-9-13/h4-6,8,13-15,17H,3,7,9-12H2,1-2H3
InChIKeyZKUSZVFMTWMRIL-UHFFFAOYSA-N
MW238.38 g/mol
LogP1.76
Rot. Bonds8

About 1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol

1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol (PubChem CID 143814001) has the molecular formula C14H26N2O and a molecular weight of 238.38 g/mol. Its IUPAC name is 1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol.

Molecular Properties

Compound Name1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol
PubChem CID143814001
Molecular FormulaC14H26N2O
Molecular Weight238.38 g/mol
Exact Mass238.20
IUPAC Name1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol
SMILESCCN(C)CCCC(O)NCC1C=CC=CC1
InChIInChI=1S/C14H26N2O/c1-3-16(2)11-7-10-14(17)15-12-13-8-5-4-6-9-13/h4-6,8,13-15,17H,3,7,9-12H2,1-2H3
InChIKeyZKUSZVFMTWMRIL-UHFFFAOYSA-N
XLogP1.76
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.38
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol?
The IUPAC name of 1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol (CID 143814001) is 1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol.
What is the SMILES notation for 1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol?
The canonical SMILES for 1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol is CCN(C)CCCC(O)NCC1C=CC=CC1.
What is the InChIKey of 1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol?
The InChIKey is ZKUSZVFMTWMRIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H26N2O/c1-3-16(2)11-7-10-14(17)15-12-13-8-5-4-6-9-13/h4-6,8,13-15,17H,3,7,9-12H2,1-2H3.
What are the key properties of 1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol?
1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol has a molecular weight of 238.38 g/mol, XLogP of 1.76, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-2,4-dien-1-ylmethylamino)-4-[ethyl(methyl)amino]butan-1-ol is sourced from PubChem (CID 143814001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).