N-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide

C12H16BrNO3 — CID 114345365

IUPACN-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide
SMILESCC(Br)CCN(C)C(=O)c1cccc(O)c1O
InChIInChI=1S/C12H16BrNO3/c1-8(13)6-7-14(2)12(17)9-4-3-5-10(15)11(9)16/h3-5,8,15-16H,6-7H2,1-2H3
InChIKeyMGVHOFXVPATBGW-UHFFFAOYSA-N
MW302.17 g/mol
LogP2.34
Rot. Bonds4

About N-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide

N-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide (PubChem CID 114345365) has the molecular formula C12H16BrNO3 and a molecular weight of 302.17 g/mol. Its IUPAC name is N-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide.

Molecular Properties

Compound NameN-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide
PubChem CID114345365
Molecular FormulaC12H16BrNO3
Molecular Weight302.17 g/mol
Exact Mass301.03
IUPAC NameN-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide
SMILESCC(Br)CCN(C)C(=O)c1cccc(O)c1O
InChIInChI=1S/C12H16BrNO3/c1-8(13)6-7-14(2)12(17)9-4-3-5-10(15)11(9)16/h3-5,8,15-16H,6-7H2,1-2H3
InChIKeyMGVHOFXVPATBGW-UHFFFAOYSA-N
XLogP2.34
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.17
LogP ≤ 52.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

N-(2-bromopropyl)-2-hydroxy-N,3-dimethylbenzamide
CID 80666341
2,3-dihydroxy-N-methyl-N-[2-(methylamino)-2-oxoethyl]benzamide
CID 114343941
2,3-dihydroxy-N-methyl-N-(2-piperazin-1-ylethyl)benzamide
CID 114345025
N-ethyl-2,3-dihydroxy-N-propan-2-ylbenzamide
CID 114343923
N-(cyclohex-3-en-1-ylmethyl)-2,3-dihydroxy-N-methylbenzamide
CID 119050486
3-bromo-2-chloro-N-methyl-N-(3-methylbutyl)benzamide
CID 103988541
2,3-dihydroxy-N-methylbenzohydrazide
CID 142945868
2-[methyl(3-methylbutyl)carbamoyl]benzoic acid
CID 60948718
N,N-diethyl-2,3-dihydroxybenzamide
CID 15178612
5-bromo-N-(3-bromobutyl)-N-methylthiophene-3-carboxamide
CID 107966303
2,3-dihydroxy-N-methoxy-N-methylbenzamide
CID 114344880
2-hydroxy-N-methyl-N-propylbenzamide
CID 43271541

Frequently Asked Questions

What is the IUPAC name of N-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide?
The IUPAC name of N-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide (CID 114345365) is N-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide.
What is the SMILES notation for N-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide?
The canonical SMILES for N-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide is CC(Br)CCN(C)C(=O)c1cccc(O)c1O.
What is the InChIKey of N-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide?
The InChIKey is MGVHOFXVPATBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16BrNO3/c1-8(13)6-7-14(2)12(17)9-4-3-5-10(15)11(9)16/h3-5,8,15-16H,6-7H2,1-2H3.
What are the key properties of N-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide?
N-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide has a molecular weight of 302.17 g/mol, XLogP of 2.34, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromobutyl)-2,3-dihydroxy-N-methylbenzamide is sourced from PubChem (CID 114345365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).