(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol

C14H22ClNO — CID 78939599

IUPAC(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol
SMILESCCN(CC(C)C)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C14H22ClNO/c1-5-16(9-10(2)3)14-7-6-12(11(4)17)8-13(14)15/h6-8,10-11,17H,5,9H2,1-4H3/t11-/m0/s1
InChIKeyWOZQOIHNQAQDPH-NSHDSACASA-N
MW255.79 g/mol
LogP3.88
Rot. Bonds5

About (1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol

(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol (PubChem CID 78939599) has the molecular formula C14H22ClNO and a molecular weight of 255.79 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol
PubChem CID78939599
Molecular FormulaC14H22ClNO
Molecular Weight255.79 g/mol
Exact Mass255.14
IUPAC Name(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol
SMILESCCN(CC(C)C)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C14H22ClNO/c1-5-16(9-10(2)3)14-7-6-12(11(4)17)8-13(14)15/h6-8,10-11,17H,5,9H2,1-4H3/t11-/m0/s1
InChIKeyWOZQOIHNQAQDPH-NSHDSACASA-N
XLogP3.88
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.79
LogP ≤ 53.88
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-[ethyl(2-ethylbutyl)amino]phenyl]ethanol
CID 63540939
(1S)-1-[3-chloro-4-[ethyl(2-hydroxyethyl)amino]phenyl]ethanol
CID 78939886
(1R)-1-[3-chloro-4-[cyclopropylmethyl(ethyl)amino]phenyl]ethanol
CID 78954482
2-[2-chloro-N-ethyl-4-[(1S)-1-hydroxyethyl]anilino]-N-methylacetamide
CID 78940268
2-[2-chloro-N-ethyl-4-[(1R)-1-hydroxyethyl]anilino]-N-propan-2-ylacetamide
CID 63371225
(1S)-1-[3-chloro-4-[2-hydroxyethyl(propyl)amino]phenyl]ethanol
CID 55184297
(1R)-1-[3-chloro-4-[1-(dimethylamino)propan-2-yl-ethylamino]phenyl]ethanol
CID 103189805
(1S)-1-[4-[bis(prop-2-enyl)amino]-3-chlorophenyl]ethanol
CID 78939072
(1R)-1-[3-chloro-4-[2-(dimethylamino)ethyl-propylamino]phenyl]ethanol
CID 78940818
(1S)-1-[3-chloro-4-[methyl(2-methylbutan-2-yl)amino]phenyl]ethanol
CID 78955161
4-[(1R)-1-aminoethyl]-2-chloro-N-ethyl-N-(2-methylbutyl)aniline
CID 79477437
1-[3-chloro-4-(N-ethyl-4-fluoroanilino)phenyl]ethanol
CID 62911155

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol (CID 78939599) is (1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol is CCN(CC(C)C)c1ccc([C@H](C)O)cc1Cl.
What is the InChIKey of (1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol?
The InChIKey is WOZQOIHNQAQDPH-NSHDSACASA-N. The full InChI is InChI=1S/C14H22ClNO/c1-5-16(9-10(2)3)14-7-6-12(11(4)17)8-13(14)15/h6-8,10-11,17H,5,9H2,1-4H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol?
(1S)-1-[3-chloro-4-[ethyl(2-methylpropyl)amino]phenyl]ethanol has a molecular weight of 255.79 g/mol, XLogP of 3.88, 5 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-[ethyl(2-methylpropyl)amino]phenyl]ethanol is sourced from PubChem (CID 78939599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).