(1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol

C15H18BrNO3S — CID 46893596

IUPAC(1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol
SMILESCOCOc1cccc(CNC[C@H](O)c2cc(Br)cs2)c1
InChIInChI=1S/C15H18BrNO3S/c1-19-10-20-13-4-2-3-11(5-13)7-17-8-14(18)15-6-12(16)9-21-15/h2-6,9,14,17-18H,7-8,10H2,1H3/t14-/m0/s1
InChIKeyDNWKECDIYRUTQP-AWEZNQCLSA-N
MW372.28 g/mol
LogP3.32
Rot. Bonds8

About (1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol

(1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol (PubChem CID 46893596) has the molecular formula C15H18BrNO3S and a molecular weight of 372.28 g/mol. Its IUPAC name is (1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol.

Molecular Properties

Compound Name(1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol
PubChem CID46893596
Molecular FormulaC15H18BrNO3S
Molecular Weight372.28 g/mol
Exact Mass371.02
IUPAC Name(1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol
SMILESCOCOc1cccc(CNC[C@H](O)c2cc(Br)cs2)c1
InChIInChI=1S/C15H18BrNO3S/c1-19-10-20-13-4-2-3-11(5-13)7-17-8-14(18)15-6-12(16)9-21-15/h2-6,9,14,17-18H,7-8,10H2,1H3/t14-/m0/s1
InChIKeyDNWKECDIYRUTQP-AWEZNQCLSA-N
XLogP3.32
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 53.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-bromothiophen-2-yl)-2-[(2-phenoxyphenyl)methylamino]ethanol
CID 23647934
1-(4-bromothiophen-2-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 107167168
1-methoxy-3-[3-[(2-methylpropylamino)methyl]phenoxy]propan-2-ol
CID 63928987
1-[3-(methoxymethoxy)phenyl]-N-methylmethanamine
CID 22931996
1-phenyl-2-[(3-phenylmethoxyphenyl)methylamino]ethanol
CID 4720510
(1R)-1-phenyl-2-[(3-propoxyphenyl)methylamino]ethanol
CID 29222092
1-[(3-ethoxyphenyl)methylamino]butan-2-ol
CID 60884367
methyl 2-[3-[(2-methylpropylamino)methyl]phenoxy]acetate
CID 63057754
1-(4-bromothiophen-2-yl)-N-[[3-(methoxymethyl)phenyl]methyl]ethanamine
CID 107167271
N-[[3-[(5-bromothiophen-2-yl)methoxy]phenyl]methyl]-2-methylpropan-1-amine
CID 63486876
1-(methoxymethoxy)-3-(methoxymethyl)benzene
CID 138736318
2-[3-[(2-methylpropylamino)methyl]phenoxy]acetic acid
CID 102535865

Frequently Asked Questions

What is the IUPAC name of (1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol?
The IUPAC name of (1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol (CID 46893596) is (1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol.
What is the SMILES notation for (1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol?
The canonical SMILES for (1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol is COCOc1cccc(CNC[C@H](O)c2cc(Br)cs2)c1.
What is the InChIKey of (1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol?
The InChIKey is DNWKECDIYRUTQP-AWEZNQCLSA-N. The full InChI is InChI=1S/C15H18BrNO3S/c1-19-10-20-13-4-2-3-11(5-13)7-17-8-14(18)15-6-12(16)9-21-15/h2-6,9,14,17-18H,7-8,10H2,1H3/t14-/m0/s1.
What are the key properties of (1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol?
(1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol has a molecular weight of 372.28 g/mol, XLogP of 3.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(4-bromothiophen-2-yl)-2-[[3-(methoxymethoxy)phenyl]methylamino]ethanol is sourced from PubChem (CID 46893596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).