1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol

C13H22BrNO2S — CID 107263807

IUPAC1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H22BrNO2S/c1-3-4-5-17-9-12(16)7-15(2)8-13-6-11(14)10-18-13/h6,10,12,16H,3-5,7-9H2,1-2H3
InChIKeyVXOYMVGIRZXYBD-UHFFFAOYSA-N
MW336.30 g/mol
LogP3.12
Rot. Bonds9

About 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol

1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol (PubChem CID 107263807) has the molecular formula C13H22BrNO2S and a molecular weight of 336.30 g/mol. Its IUPAC name is 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol.

Molecular Properties

Compound Name1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol
PubChem CID107263807
Molecular FormulaC13H22BrNO2S
Molecular Weight336.30 g/mol
Exact Mass335.06
IUPAC Name1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol
SMILESCCCCOCC(O)CN(C)Cc1cc(Br)cs1
InChIInChI=1S/C13H22BrNO2S/c1-3-4-5-17-9-12(16)7-15(2)8-13-6-11(14)10-18-13/h6,10,12,16H,3-5,7-9H2,1-2H3
InChIKeyVXOYMVGIRZXYBD-UHFFFAOYSA-N
XLogP3.12
TPSA32.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-[(2-methylpropan-2-yl)oxy]propan-2-ol
CID 110892578
1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-(tert-butylamino)propan-2-ol
CID 115475103
1-N-[(4-bromothiophen-2-yl)methyl]-4-methoxy-1-N-methylbutane-1,2-diamine
CID 62475450
4-bromo-2-(propoxymethyl)thiophene
CID 59332771
1-(4-bromothiophen-2-yl)-3-methoxypropan-2-ol
CID 62606170
1-(4-bromothiophen-2-yl)undecan-2-ol
CID 115790163
1-(4-bromothiophen-2-yl)-N-ethyl-3-propoxypropan-2-amine
CID 62604703
1-[(4-bromophenyl)methyl-methylamino]-3-(thiophen-2-ylmethoxy)propan-2-ol
CID 86976023
1-[(4-bromothiophen-2-yl)methylamino]-3-(2-propan-2-yloxyethoxy)propan-2-ol
CID 60970520
1-[2-hydroxyethyl(methyl)amino]-3-tetradecoxypropan-2-ol
CID 19694651
N-[(4-bromothiophen-2-yl)methyl]-N-butan-2-ylbutan-1-amine
CID 63458496
1-(4-bromo-2,6-dimethylanilino)-3-butoxypropan-2-ol
CID 107262525

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol?
The IUPAC name of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol (CID 107263807) is 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol.
What is the SMILES notation for 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol?
The canonical SMILES for 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol is CCCCOCC(O)CN(C)Cc1cc(Br)cs1.
What is the InChIKey of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol?
The InChIKey is VXOYMVGIRZXYBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO2S/c1-3-4-5-17-9-12(16)7-15(2)8-13-6-11(14)10-18-13/h6,10,12,16H,3-5,7-9H2,1-2H3.
What are the key properties of 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol?
1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol has a molecular weight of 336.30 g/mol, XLogP of 3.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromothiophen-2-yl)methyl-methylamino]-3-butoxypropan-2-ol is sourced from PubChem (CID 107263807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).