(1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol

C14H22ClNO — CID 63370881

IUPAC(1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
SMILESCC(C)C(C)N(C)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C14H22ClNO/c1-9(2)10(3)16(5)14-7-6-12(11(4)17)8-13(14)15/h6-11,17H,1-5H3/t10?,11-/m0/s1
InChIKeyVFWDVDMADJIQGL-DTIOYNMSSA-N
MW255.79 g/mol
LogP3.87
Rot. Bonds4

About (1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol

(1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol (PubChem CID 63370881) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
PubChem CID63370881
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name(1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
SMILESCC(C)C(C)N(C)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C14H22ClNO/c1-9(2)10(3)16(5)14-7-6-12(11(4)17)8-13(14)15/h6-11,17H,1-5H3/t10?,11-/m0/s1
InChIKeyVFWDVDMADJIQGL-DTIOYNMSSA-N
XLogP3.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

(1R)-1-[3-chloro-4-[3,3-dimethylbutan-2-yl(methyl)amino]phenyl]ethanol
CID 63372657
(1S)-1-[3-fluoro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
CID 78939739
2-chloro-4-[1-(ethylamino)ethyl]-N-methyl-N-(3-methylbutan-2-yl)aniline
CID 55225305
1-[3-chloro-4-[1-(2-fluorophenyl)ethyl-methylamino]phenyl]ethanol
CID 62980067
(1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol
CID 78955161
(1R)-1-[3-chloro-4-[2-methoxyethyl(methyl)amino]phenyl]ethanol
CID 63371408
(1R)-1-[3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]phenyl]ethanol
CID 103189805
(1S)-1-[3-chloro-4-[3-methoxypropyl(methyl)amino]phenyl]ethanol
CID 55184861
1-[3-chloro-4-(3-fluoro-N-methylanilino)phenyl]ethanol
CID 55130733
(1R)-1-[3-chloro-4-(3-fluoro-N-methylanilino)phenyl]ethanol
CID 78940935
(1R)-1-[3-chloro-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanol
CID 78940818
(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol
CID 78939599

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol (CID 63370881) is (1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol is CC(C)C(C)N(C)c1ccc([C@H](C)O)cc1Cl.
What is the InChIKey of (1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol?
The InChIKey is VFWDVDMADJIQGL-DTIOYNMSSA-N. The full InChI is InChI=1S/C14H22ClNO/c1-9(2)10(3)16(5)14-7-6-12(11(4)17)8-13(14)15/h6-11,17H,1-5H3/t10?,11-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol?
(1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol has a molecular weight of 255.79 g/mol, XLogP of 3.87, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol is sourced from PubChem (CID 63370881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).