2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone

C12H16BrNO3 — CID 62052225

IUPAC2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone
SMILESO=C(CN(CCO)CCO)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO3/c13-11-3-1-2-10(8-11)12(17)9-14(4-6-15)5-7-16/h1-3,8,15-16H,4-7,9H2
InChIKeyPNEZGWKEMGESHN-UHFFFAOYSA-N
MW302.17 g/mol
LogP0.92
Rot. Bonds7

About 2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone

2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone (PubChem CID 62052225) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone.

Molecular Properties

Compound Name2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone
PubChem CID62052225
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone
SMILESO=C(CN(CCO)CCO)c1cccc(Br)c1
InChIInChI=1S/C12H16BrNO3/c13-11-3-1-2-10(8-11)12(17)9-14(4-6-15)5-7-16/h1-3,8,15-16H,4-7,9H2
InChIKeyPNEZGWKEMGESHN-UHFFFAOYSA-N
XLogP0.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-bromophenyl)-2-[2,2-difluoroethyl(2-hydroxyethyl)amino]ethanone
CID 107481236
2-[butyl(2-hydroxyethyl)amino]-1-(3-methylphenyl)ethanone
CID 62052086
2-[2-hydroxyethyl(propyl)amino]-1-(3-methoxyphenyl)ethanone
CID 62050940
1-(3-bromophenyl)propan-1-one;ethane
CID 145351715
N-(3-bromophenyl)-2-[2-hydroxyethyl(propyl)amino]acetamide
CID 60692729
1-(3-bromophenyl)-2-iodoethanone
CID 22380807
3-bromobenzoic acid;ethane
CID 143530590
1-(3-bromophenyl)-2-(2-hydroxyethylsulfanyl)ethanone
CID 43219961
1-(3-bromophenyl)butan-1-one
CID 18417701
1-(3-bromophenyl)-2-[cyclopropyl(ethyl)amino]ethanone
CID 43794974
1-(3-bromophenyl)-2-[methyl(4-methylpentan-2-yl)amino]ethanone
CID 54999791
3-amino-1-(3-bromophenyl)propan-1-one;hydrochloride
CID 91971197

Frequently Asked Questions

What is the IUPAC name of 2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone?
The IUPAC name of 2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone (CID 62052225) is 2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone.
What is the SMILES notation for 2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone?
The canonical SMILES for 2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone is O=C(CN(CCO)CCO)c1cccc(Br)c1.
What is the InChIKey of 2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone?
The InChIKey is PNEZGWKEMGESHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c13-11-3-1-2-10(8-11)12(17)9-14(4-6-15)5-7-16/h1-3,8,15-16H,4-7,9H2.
What are the key properties of 2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone?
2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone has a molecular weight of 302.17 g/mol, XLogP of 0.92, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2-hydroxyethyl)amino]-1-(3-bromophenyl)ethanone is sourced from PubChem (CID 62052225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).