2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol

C14H20Cl3NO — CID 106252162

IUPAC2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H20Cl3NO/c1-3-14(4-2,9-19)8-18-7-10-11(15)5-6-12(16)13(10)17/h5-6,18-19H,3-4,7-9H2,1-2H3
InChIKeyQGCXAIMUXMIDDJ-UHFFFAOYSA-N
MW324.68 g/mol
LogP4.54
Rot. Bonds7

About 2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol

2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol (PubChem CID 106252162) has the molecular formula C14H20Cl3NO and a molecular weight of 324.68 g/mol. Its IUPAC name is 2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol.

Molecular Properties

Compound Name2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol
PubChem CID106252162
Molecular FormulaC14H20Cl3NO
Molecular Weight324.68 g/mol
Exact Mass323.06
IUPAC Name2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol
SMILESCCC(CC)(CO)CNCc1c(Cl)ccc(Cl)c1Cl
InChIInChI=1S/C14H20Cl3NO/c1-3-14(4-2,9-19)8-18-7-10-11(15)5-6-12(16)13(10)17/h5-6,18-19H,3-4,7-9H2,1-2H3
InChIKeyQGCXAIMUXMIDDJ-UHFFFAOYSA-N
XLogP4.54
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.68
LogP ≤ 54.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

3-{[(3,4-Dichlorophenyl)methyl]amino}propan-1-ol
CID 418309
4-[(3,4-Dichlorophenyl)methylamino]butan-1-ol
CID 49945028
5-[(3,4-Dichlorophenyl)methylamino]pentan-1-ol
CID 17206879
3-{[(3,4-Dichlorophenyl)methyl]amino}propan-1-ol hydrochloride
CID 24190013
2-({2-[(2,3-Dichlorobenzyl)amino]ethyl}amino)ethanol
CID 4719851
(2S)-2-[(2,3-dichlorophenyl)methylamino]butan-1-ol
CID 40726436
2-(((2,3-Dichlorophenyl)methyl)amino)ethanol hydrochloride
CID 3018540
2-(2,3-Dichloro-benzylamino)-ethanol
CID 3018541
Methyl-(2,3,6-trichloro-benzyl)-amine
CID 43234697
3-[1-(2,6-Dichloro-3-fluorophenyl)ethylamino]butan-1-ol
CID 81339557
2-[[(3-Chloro-4-fluorophenyl)methylamino]methyl]-2-methylbutan-1-ol
CID 81419939
2-[[(3-Chloro-4-fluorophenyl)methylamino]methyl]-2-ethylbutan-1-ol
CID 81419940

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol?
The IUPAC name of 2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol (CID 106252162) is 2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol.
What is the SMILES notation for 2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol?
The canonical SMILES for 2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol is CCC(CC)(CO)CNCc1c(Cl)ccc(Cl)c1Cl.
What is the InChIKey of 2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol?
The InChIKey is QGCXAIMUXMIDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20Cl3NO/c1-3-14(4-2,9-19)8-18-7-10-11(15)5-6-12(16)13(10)17/h5-6,18-19H,3-4,7-9H2,1-2H3.
What are the key properties of 2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol?
2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol has a molecular weight of 324.68 g/mol, XLogP of 4.54, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-2-[[(2,3,6-trichlorophenyl)methylamino]methyl]butan-1-ol is sourced from PubChem (CID 106252162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).