1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol

C12H20BrNO3S — CID 60744072

IUPAC1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol
SMILESCCOCCOCC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C12H20BrNO3S/c1-2-16-5-6-17-9-10(15)7-14-8-11-3-4-12(13)18-11/h3-4,10,14-15H,2,5-9H2,1H3
InChIKeyPAEHAGCMICINHQ-UHFFFAOYSA-N
MW338.27 g/mol
LogP2.01
Rot. Bonds10

About 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol

1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol (PubChem CID 60744072) has the molecular formula C12H20BrNO3S and a molecular weight of 338.27 g/mol. Its IUPAC name is 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol.

Molecular Properties

Compound Name1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol
PubChem CID60744072
Molecular FormulaC12H20BrNO3S
Molecular Weight338.27 g/mol
Exact Mass337.03
IUPAC Name1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol
SMILESCCOCCOCC(O)CNCc1ccc(Br)s1
InChIInChI=1S/C12H20BrNO3S/c1-2-16-5-6-17-9-10(15)7-14-8-11-3-4-12(13)18-11/h3-4,10,14-15H,2,5-9H2,1H3
InChIKeyPAEHAGCMICINHQ-UHFFFAOYSA-N
XLogP2.01
TPSA50.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.27
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol?
The IUPAC name of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol (CID 60744072) is 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol.
What is the SMILES notation for 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol?
The canonical SMILES for 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol is CCOCCOCC(O)CNCc1ccc(Br)s1.
What is the InChIKey of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol?
The InChIKey is PAEHAGCMICINHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3S/c1-2-16-5-6-17-9-10(15)7-14-8-11-3-4-12(13)18-11/h3-4,10,14-15H,2,5-9H2,1H3.
What are the key properties of 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol?
1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol has a molecular weight of 338.27 g/mol, XLogP of 2.01, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-bromothiophen-2-yl)methylamino]-3-(2-ethoxyethoxy)propan-2-ol is sourced from PubChem (CID 60744072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).