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

C14H22ClNO — CID 78955161

IUPAC(1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol
SMILESCCC(C)(C)N(C)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C14H22ClNO/c1-6-14(3,4)16(5)13-8-7-11(10(2)17)9-12(13)15/h7-10,17H,6H2,1-5H3/t10-/m0/s1
InChIKeyVFBGRVJFNIAWPG-JTQLQIEISA-N
MW255.79 g/mol
LogP4.02
Rot. Bonds4

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

(1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol (PubChem CID 78955161) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol
PubChem CID78955161
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name(1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol
SMILESCCC(C)(C)N(C)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C14H22ClNO/c1-6-14(3,4)16(5)13-8-7-11(10(2)17)9-12(13)15/h7-10,17H,6H2,1-5H3/t10-/m0/s1
InChIKeyVFBGRVJFNIAWPG-JTQLQIEISA-N
XLogP4.02
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 ≤ 54.02
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

4-[(1R)-1-aminoethyl]-2-chloro-N-methyl-N-(2-methylbutan-2-yl)aniline
CID 63982369
(1R)-1-[3-chloro-4-[3,3-dimethylbutan-2-yl(methyl)amino]phenyl]ethanol
CID 63372657
(1R)-1-[3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]phenyl]ethanol
CID 103189805
2-chloro-1-N-methyl-1-N-(2-methylbutan-2-yl)benzene-1,4-diamine
CID 63981395
(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol
CID 78939599
(1R)-1-[3-chloro-4-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63540939
(1S)-1-[3-chloro-4-[methyl(3-methylbutan-2-yl)amino]phenyl]ethanol
CID 63370881
(1R)-1-[3-chloro-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanol
CID 78940818
(1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78939886
2-[2-bromo-4-[(1S)-1-hydroxyethyl]-N-methylanilino]-2-methylpropan-1-ol
CID 104864038
(1S)-1-[5-fluoro-2-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol
CID 63966843
(1R)-1-[3-chloro-4-[2-methoxyethyl(methyl)amino]phenyl]ethanol
CID 63371408

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol (CID 78955161) is (1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol is CCC(C)(C)N(C)c1ccc([C@H](C)O)cc1Cl.
What is the InChIKey of (1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol?
The InChIKey is VFBGRVJFNIAWPG-JTQLQIEISA-N. The full InChI is InChI=1S/C14H22ClNO/c1-6-14(3,4)16(5)13-8-7-11(10(2)17)9-12(13)15/h7-10,17H,6H2,1-5H3/t10-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol?
(1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol has a molecular weight of 255.79 g/mol, XLogP of 4.02, 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(2-methylbutan-2-yl)amino]phenyl]ethanol is sourced from PubChem (CID 78955161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).