2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide

C12H16BrNO3 — CID 81109663

IUPAC2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)N(CCO)CCO)c1
InChIInChI=1S/C12H16BrNO3/c1-9-2-3-11(13)10(8-9)12(17)14(4-6-15)5-7-16/h2-3,8,15-16H,4-7H2,1H3
InChIKeyKZURLRWDDNECPF-UHFFFAOYSA-N
MW302.17 g/mol
LogP1.18
Rot. Bonds5

About 2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide

2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide (PubChem CID 81109663) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is 2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide.

Molecular Properties

Compound Name2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide
PubChem CID81109663
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC Name2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)N(CCO)CCO)c1
InChIInChI=1S/C12H16BrNO3/c1-9-2-3-11(13)10(8-9)12(17)14(4-6-15)5-7-16/h2-3,8,15-16H,4-7H2,1H3
InChIKeyKZURLRWDDNECPF-UHFFFAOYSA-N
XLogP1.18
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-bromo-N-[2-(dimethylamino)ethyl]-5-methyl-N-propylbenzamide
CID 81005126
2-bromo-5-fluoro-N,N-bis(2-hydroxyethyl)benzamide
CID 60955626
2-bromo-N,N-bis(cyclopropylmethyl)-5-methylbenzamide
CID 81002456
2-bromo-N-(2-bromoethyl)-N,5-dimethylbenzamide
CID 81117833
5-bromo-N,N-bis(2-hydroxyethyl)-2-methylbenzamide
CID 65311466
2-bromo-N-ethyl-5-methyl-N-prop-2-ynylbenzamide
CID 80976098
2-bromo-N-(2-chloroethyl)-5-methyl-N-(2,2,2-trifluoroethyl)benzamide
CID 107492061
2-bromo-N,5-dimethyl-N-(2-methylprop-2-enyl)benzamide
CID 115968411
2-fluoro-N-(2-hydroxyethyl)-N-(2-methoxyethyl)-4-methylbenzamide
CID 115902345
2-(ethylamino)-N-(2-hydroxyethyl)-5-methyl-N-propylbenzamide
CID 62510294
2-amino-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-5-methylbenzamide
CID 107477906
2-bromo-N-hexyl-N-(2-hydroxyethyl)-5-methoxybenzamide
CID 61026260

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide?
The IUPAC name of 2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide (CID 81109663) is 2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide.
What is the SMILES notation for 2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide?
The canonical SMILES for 2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide is Cc1ccc(Br)c(C(=O)N(CCO)CCO)c1.
What is the InChIKey of 2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide?
The InChIKey is KZURLRWDDNECPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-9-2-3-11(13)10(8-9)12(17)14(4-6-15)5-7-16/h2-3,8,15-16H,4-7H2,1H3.
What are the key properties of 2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide?
2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide has a molecular weight of 302.17 g/mol, XLogP of 1.18, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N,N-bis(2-hydroxyethyl)-5-methylbenzamide is sourced from PubChem (CID 81109663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).