3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol

C13H20ClFN2O — CID 113484777

IUPAC3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NC(CN)c1c(F)cccc1Cl
InChIInChI=1S/C13H20ClFN2O/c1-8(7-18)9(2)17-12(6-16)13-10(14)4-3-5-11(13)15/h3-5,8-9,12,17-18H,6-7,16H2,1-2H3
InChIKeyLXPJXAPYTWZBPJ-UHFFFAOYSA-N
MW274.77 g/mol
LogP2.09
Rot. Bonds6

About 3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol

3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol (PubChem CID 113484777) has the molecular formula C13H20ClFN2O and a molecular weight of 274.77 g/mol. Its IUPAC name is 3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol.

Molecular Properties

Compound Name3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol
PubChem CID113484777
Molecular FormulaC13H20ClFN2O
Molecular Weight274.77 g/mol
Exact Mass274.12
IUPAC Name3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol
SMILESCC(CO)C(C)NC(CN)c1c(F)cccc1Cl
InChIInChI=1S/C13H20ClFN2O/c1-8(7-18)9(2)17-12(6-16)13-10(14)4-3-5-11(13)15/h3-5,8-9,12,17-18H,6-7,16H2,1-2H3
InChIKeyLXPJXAPYTWZBPJ-UHFFFAOYSA-N
XLogP2.09
TPSA58.28 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.77
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chloro-6-fluorophenyl)-N-(2-methylprop-2-enyl)ethane-1,2-diamine
CID 114616201
1-(2-chloro-6-fluorophenyl)-N-ethylethane-1,2-diamine
CID 62066046
2-(2-chloro-6-fluorophenyl)-2-(2-methylpropylamino)ethanol
CID 61054951
3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]propan-1-ol
CID 65377412
1-(2-chloro-6-fluorophenyl)-N-(2-chlorophenyl)ethane-1,2-diamine
CID 65378133
3-[[2-amino-1-(4-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol
CID 113484764
N-but-3-yn-2-yl-1-(2,6-dichlorophenyl)ethane-1,2-diamine
CID 114416192
2-[1-(2-chloro-6-fluorophenyl)ethyl]propane-1,3-diamine
CID 83925233
1-(2-chloro-6-fluorophenyl)-N-(3-chlorophenyl)ethane-1,2-diamine
CID 65384020
2-(2-chloro-6-fluorophenyl)-2-[2-(dimethylamino)ethylamino]ethanol
CID 61054534
N-(4-bromo-3,5-dimethylphenyl)-1-(2-chloro-6-fluorophenyl)ethane-1,2-diamine
CID 107573239
1-(2-chloro-6-fluorophenyl)ethanamine
CID 53394777

Frequently Asked Questions

What is the IUPAC name of 3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol?
The IUPAC name of 3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol (CID 113484777) is 3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol.
What is the SMILES notation for 3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol?
The canonical SMILES for 3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol is CC(CO)C(C)NC(CN)c1c(F)cccc1Cl.
What is the InChIKey of 3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol?
The InChIKey is LXPJXAPYTWZBPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClFN2O/c1-8(7-18)9(2)17-12(6-16)13-10(14)4-3-5-11(13)15/h3-5,8-9,12,17-18H,6-7,16H2,1-2H3.
What are the key properties of 3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol?
3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol has a molecular weight of 274.77 g/mol, XLogP of 2.09, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-amino-1-(2-chloro-6-fluorophenyl)ethyl]amino]-2-methylbutan-1-ol is sourced from PubChem (CID 113484777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).