(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol

C16H18BrNOS — CID 78940254

IUPAC(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
SMILESC[C@H](O)c1ccc(N(Cc2cccs2)C2CC2)c(Br)c1
InChIInChI=1S/C16H18BrNOS/c1-11(19)12-4-7-16(15(17)9-12)18(13-5-6-13)10-14-3-2-8-20-14/h2-4,7-9,11,13,19H,5-6,10H2,1H3/t11-/m0/s1
InChIKeyRTYGVNOCIYBLTH-NSHDSACASA-N
MW352.30 g/mol
LogP4.73
Rot. Bonds5

About (1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol

(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol (PubChem CID 78940254) has the molecular formula C16H18BrNOS and a molecular weight of 352.30 g/mol. Its IUPAC name is (1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol.

Molecular Properties

Compound Name(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
PubChem CID78940254
Molecular FormulaC16H18BrNOS
Molecular Weight352.30 g/mol
Exact Mass351.03
IUPAC Name(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol
SMILESC[C@H](O)c1ccc(N(Cc2cccs2)C2CC2)c(Br)c1
InChIInChI=1S/C16H18BrNOS/c1-11(19)12-4-7-16(15(17)9-12)18(13-5-6-13)10-14-3-2-8-20-14/h2-4,7-9,11,13,19H,5-6,10H2,1H3/t11-/m0/s1
InChIKeyRTYGVNOCIYBLTH-NSHDSACASA-N
XLogP4.73
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.30
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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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
4-[(1R)-1-aminoethyl]-N-cyclopropyl-2-fluoro-N-(thiophen-2-ylmethyl)aniline
CID 63368648
1-[3-bromo-4-[cyclopropyl(2-methoxyethyl)amino]phenyl]ethanol
CID 62909901
4-bromo-1-N-cyclopropyl-1-N-(thiophen-2-ylmethyl)benzene-1,2-diamine
CID 61451094
(1S)-1-[2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]propan-1-ol
CID 103959893
3-[2-bromo-N-cyclopropyl-4-[(1S)-1-hydroxyethyl]anilino]propanenitrile
CID 78940580
1-[4-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanone
CID 82966803
3-[2-bromo-N-cyclobutyl-4-[(1S)-1-hydroxyethyl]anilino]propan-1-ol
CID 102864100
2-bromo-6-[cyclopropyl(thiophen-2-ylmethyl)amino]benzoic acid
CID 114888164
5-bromo-2-[cyclopropyl(thiophen-2-ylmethyl)amino]benzonitrile
CID 114890523
2-[2-bromo-N-cyclopentyl-4-(1-hydroxyethyl)anilino]acetamide
CID 62908195

Frequently Asked Questions

What is the IUPAC name of (1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol?
The IUPAC name of (1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol (CID 78940254) is (1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol.
What is the SMILES notation for (1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol?
The canonical SMILES for (1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol is C[C@H](O)c1ccc(N(Cc2cccs2)C2CC2)c(Br)c1.
What is the InChIKey of (1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol?
The InChIKey is RTYGVNOCIYBLTH-NSHDSACASA-N. The full InChI is InChI=1S/C16H18BrNOS/c1-11(19)12-4-7-16(15(17)9-12)18(13-5-6-13)10-14-3-2-8-20-14/h2-4,7-9,11,13,19H,5-6,10H2,1H3/t11-/m0/s1.
What are the key properties of (1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol?
(1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol has a molecular weight of 352.30 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-[3-bromo-4-[cyclopropyl(thiophen-2-ylmethyl)amino]phenyl]ethanol is sourced from PubChem (CID 78940254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).