2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol

C10H15BrClNO2S — CID 103527285

IUPAC2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C10H15BrClNO2S/c1-2-10(5-14,6-15)13-4-7-3-8(11)9(12)16-7/h3,13-15H,2,4-6H2,1H3
InChIKeyCKDRVHFZSXJPAA-UHFFFAOYSA-N
MW328.66 g/mol
LogP2.39
Rot. Bonds6

About 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol

2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol (PubChem CID 103527285) has the molecular formula C10H15BrClNO2S and a molecular weight of 328.66 g/mol. Its IUPAC name is 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol.

Molecular Properties

Compound Name2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol
PubChem CID103527285
Molecular FormulaC10H15BrClNO2S
Molecular Weight328.66 g/mol
Exact Mass326.97
IUPAC Name2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol
SMILESCCC(CO)(CO)NCc1cc(Br)c(Cl)s1
InChIInChI=1S/C10H15BrClNO2S/c1-2-10(5-14,6-15)13-4-7-3-8(11)9(12)16-7/h3,13-15H,2,4-6H2,1H3
InChIKeyCKDRVHFZSXJPAA-UHFFFAOYSA-N
XLogP2.39
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.66
LogP ≤ 52.39
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl N-[2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylbutyl]carbamate
CID 107252011
2-[(4,5-dibromothiophen-2-yl)methylamino]-2-(hydroxymethyl)propane-1,3-diol
CID 107851057
2-ethyl-2-[(5-ethylthiophen-2-yl)methylamino]propane-1,3-diol
CID 103880567
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]propan-2-amine
CID 102829960
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-1-ethylcyclobutan-1-amine
CID 102837609
4-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-3,3-dimethylbutan-1-ol
CID 103527434
2-[(2-bromo-5-chlorophenyl)methylamino]-2-ethylbutan-1-ol
CID 66160950
5-[[3-(hydroxymethyl)pentan-3-ylamino]methyl]thiophene-2-carbonitrile
CID 115675892
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylprop-2-en-1-amine
CID 102837874
2-ethyl-2-[(5-phenylthiophen-2-yl)methylamino]propane-1,3-diol
CID 103880591
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]-2-methylsulfanylpropan-1-amine
CID 102837449
N-[(4-bromo-5-chlorothiophen-2-yl)methyl]cyclobutanamine
CID 102835424

Frequently Asked Questions

What is the IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol?
The IUPAC name of 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol (CID 103527285) is 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol.
What is the SMILES notation for 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol?
The canonical SMILES for 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol is CCC(CO)(CO)NCc1cc(Br)c(Cl)s1.
What is the InChIKey of 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol?
The InChIKey is CKDRVHFZSXJPAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrClNO2S/c1-2-10(5-14,6-15)13-4-7-3-8(11)9(12)16-7/h3,13-15H,2,4-6H2,1H3.
What are the key properties of 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol?
2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol has a molecular weight of 328.66 g/mol, XLogP of 2.39, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-bromo-5-chlorothiophen-2-yl)methylamino]-2-ethylpropane-1,3-diol is sourced from PubChem (CID 103527285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).