1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol

C16H27ClN2O — CID 115475273

IUPAC1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol
SMILESCC(c1ccccc1Cl)N(C)CC(O)CNC(C)(C)C
InChIInChI=1S/C16H27ClN2O/c1-12(14-8-6-7-9-15(14)17)19(5)11-13(20)10-18-16(2,3)4/h6-9,12-13,18,20H,10-11H2,1-5H3
InChIKeyPEGROGSBZAGDKB-UHFFFAOYSA-N
MW298.86 g/mol
LogP3.08
Rot. Bonds6

About 1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol

1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol (PubChem CID 115475273) has the molecular formula C16H27ClN2O and a molecular weight of 298.86 g/mol. Its IUPAC name is 1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol.

Molecular Properties

Compound Name1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol
PubChem CID115475273
Molecular FormulaC16H27ClN2O
Molecular Weight298.86 g/mol
Exact Mass298.18
IUPAC Name1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol
SMILESCC(c1ccccc1Cl)N(C)CC(O)CNC(C)(C)C
InChIInChI=1S/C16H27ClN2O/c1-12(14-8-6-7-9-15(14)17)19(5)11-13(20)10-18-16(2,3)4/h6-9,12-13,18,20H,10-11H2,1-5H3
InChIKeyPEGROGSBZAGDKB-UHFFFAOYSA-N
XLogP3.08
TPSA35.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.86
LogP ≤ 53.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(tert-butylamino)-3-[methyl(1-thiophen-2-ylethyl)amino]propan-2-ol
CID 113317503
(1S)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol
CID 667686
(1R)-2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;hydrochloride
CID 45357807
1-[1-(2-chlorophenyl)ethyl-methylamino]-2-methylpropan-2-ol
CID 62978499
2-(tert-butylamino)-1-(2-chlorophenyl)ethanol;ethanol
CID 174971213
4-[1-(2-chlorophenyl)ethyl-methylamino]-3,3-dimethylbutan-2-ol
CID 66455427
1-N-[1-(2-chlorophenyl)ethyl]-1-N-methylpropane-1,2-diamine
CID 62985590
N-tert-butyl-2-[1-(2-chlorophenyl)ethyl-methylamino]acetamide
CID 84831983
N-tert-butyl-2-[[(1R)-1-(2-chlorophenyl)ethyl]-methylamino]acetamide
CID 8767576
ethyl 4-[1-(2-chlorophenyl)ethyl-methylamino]-3-hydroxybutanoate
CID 82770188
1-(2-chlorophenyl)-N-ethyl-N-methylethanamine
CID 126986399
1-N-[1-(2-chlorophenyl)ethyl]-1-N,2-dimethylbutane-1,3-diamine
CID 113416108

Frequently Asked Questions

What is the IUPAC name of 1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol?
The IUPAC name of 1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol (CID 115475273) is 1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol.
What is the SMILES notation for 1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol?
The canonical SMILES for 1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol is CC(c1ccccc1Cl)N(C)CC(O)CNC(C)(C)C.
What is the InChIKey of 1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol?
The InChIKey is PEGROGSBZAGDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27ClN2O/c1-12(14-8-6-7-9-15(14)17)19(5)11-13(20)10-18-16(2,3)4/h6-9,12-13,18,20H,10-11H2,1-5H3.
What are the key properties of 1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol?
1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol has a molecular weight of 298.86 g/mol, XLogP of 3.08, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(tert-butylamino)-3-[1-(2-chlorophenyl)ethyl-methylamino]propan-2-ol is sourced from PubChem (CID 115475273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).