4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol

C10H15BrClNO2S — CID 103527593

IUPAC4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C10H15BrClNO2S/c1-15-6-7(14)2-3-13-5-8-4-9(11)10(12)16-8/h4,7,13-14H,2-3,5-6H2,1H3
InChIKeyJMSVPCAHIGVNLC-UHFFFAOYSA-N
MW328.66 g/mol
LogP2.65
Rot. Bonds7

About 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol

4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol (PubChem CID 103527593) has the molecular formula C10H15BrClNO2S and a molecular weight of 328.66 g/mol. Its IUPAC name is 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol.

Molecular Properties

Compound Name4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol
PubChem CID103527593
Molecular FormulaC10H15BrClNO2S
Molecular Weight328.66 g/mol
Exact Mass326.97
IUPAC Name4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol
SMILESCOCC(O)CCNCc1cc(Br)c(Cl)s1
InChIInChI=1S/C10H15BrClNO2S/c1-15-6-7(14)2-3-13-5-8-4-9(11)10(12)16-8/h4,7,13-14H,2-3,5-6H2,1H3
InChIKeyJMSVPCAHIGVNLC-UHFFFAOYSA-N
XLogP2.65
TPSA41.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.66
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-4-methoxybutan-1-ol
CID 103527358
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-ethoxypropan-1-amine
CID 102830641
4-[(3-bromo-4-fluorophenyl)methylamino]-1-methoxybutan-2-ol
CID 103876406
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfinylethanamine
CID 102837533
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
CID 102837874
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-3-methylsulfonylpropan-1-amine
CID 102834762
4-[(5-bromo-2,3-dihydro-1,4-benzodioxin-7-yl)methylamino]-1-methoxybutan-2-ol
CID 103876219
5-[[(3-hydroxy-4-methoxybutyl)amino]methyl]thiophene-3-carboxamide
CID 103876396
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-(3,4-dimethoxyphenyl)ethanamine
CID 102830092
N-[(4,5-dibromothiophen-2-yl)methyl]-2-methoxyethanamine
CID 80536287
1-(4-bromo-5-chlorothiophen-2-yl)-2-methoxyethanol
CID 102830262
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-4,4,4-trifluorobutan-1-amine
CID 102836982

Frequently Asked Questions

What is the IUPAC name of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol?
The IUPAC name of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol (CID 103527593) is 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol.
What is the SMILES notation for 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol?
The canonical SMILES for 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol is COCC(O)CCNCc1cc(Br)c(Cl)s1.
What is the InChIKey of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol?
The InChIKey is JMSVPCAHIGVNLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrClNO2S/c1-15-6-7(14)2-3-13-5-8-4-9(11)10(12)16-8/h4,7,13-14H,2-3,5-6H2,1H3.
What are the key properties of 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol?
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol has a molecular weight of 328.66 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-1-methoxybutan-2-ol is sourced from PubChem (CID 103527593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).