(1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol

C16H20ClNOS — CID 78940291

IUPAC(1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol
SMILESCC(C)N(Cc1cccs1)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C16H20ClNOS/c1-11(2)18(10-14-5-4-8-20-14)16-7-6-13(12(3)19)9-15(16)17/h4-9,11-12,19H,10H2,1-3H3/t12-/m0/s1
InChIKeyDWZVRYUWKJIRPI-LBPRGKRZSA-N
MW309.86 g/mol
LogP4.87
Rot. Bonds5

About (1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol

(1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol (PubChem CID 78940291) has the molecular formula C16H20ClNOS and a molecular weight of 309.86 g/mol. Its IUPAC name is (1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol
PubChem CID78940291
Molecular FormulaC16H20ClNOS
Molecular Weight309.86 g/mol
Exact Mass309.10
IUPAC Name(1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol
SMILESCC(C)N(Cc1cccs1)c1ccc([C@H](C)O)cc1Cl
InChIInChI=1S/C16H20ClNOS/c1-11(2)18(10-14-5-4-8-20-14)16-7-6-13(12(3)19)9-15(16)17/h4-9,11-12,19H,10H2,1-3H3/t12-/m0/s1
InChIKeyDWZVRYUWKJIRPI-LBPRGKRZSA-N
XLogP4.87
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.86
LogP ≤ 54.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(1S)-1-[3-bromo-4-[methyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78939692
(1R)-1-[3-bromo-4-[ethyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940163
1-[3-chloro-4-[2-methoxyethyl(propan-2-yl)amino]phenyl]ethanol
CID 82950972
[4-bromo-2-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]methanol
CID 61452163
(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
CID 78940254
1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 43527708
(1S)-1-[4-[methyl(thiophen-2-ylmethyl)amino]-3-nitrophenyl]ethanol
CID 78939622
2-(aminomethyl)-4-methyl-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 107926098
2-(aminomethyl)-4-bromo-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 114889562
3,5-dichloro-6-N-propan-2-yl-6-N-(thiophen-2-ylmethyl)pyridine-2,6-diamine
CID 102756801
4-(chloromethyl)-2-nitro-N-propan-2-yl-N-(thiophen-2-ylmethyl)aniline
CID 63540665
5-bromo-N'-hydroxy-2-[propan-2-yl(thiophen-2-ylmethyl)amino]benzenecarboximidamide
CID 114892475

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol (CID 78940291) is (1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol is CC(C)N(Cc1cccs1)c1ccc([C@H](C)O)cc1Cl.
What is the InChIKey of (1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol?
The InChIKey is DWZVRYUWKJIRPI-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H20ClNOS/c1-11(2)18(10-14-5-4-8-20-14)16-7-6-13(12(3)19)9-15(16)17/h4-9,11-12,19H,10H2,1-3H3/t12-/m0/s1.
What are the key properties of (1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol?
(1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol has a molecular weight of 309.86 g/mol, XLogP of 4.87, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-chloro-4-[propan-2-yl(thiophen-2-ylmethyl)amino]phenyl]ethanol is sourced from PubChem (CID 78940291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).