4-bromo-N-(3-bromobutyl)-2-methylbenzamide

C12H15Br2NO — CID 114312653

IUPAC4-bromo-N-(3-bromobutyl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCCC(C)Br
InChIInChI=1S/C12H15Br2NO/c1-8-7-10(14)3-4-11(8)12(16)15-6-5-9(2)13/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)
InChIKeyHHADQSCNTVPNEL-UHFFFAOYSA-N
MW349.07 g/mol
LogP3.66
Rot. Bonds4

About 4-bromo-N-(3-bromobutyl)-2-methylbenzamide

4-bromo-N-(3-bromobutyl)-2-methylbenzamide (PubChem CID 114312653) has the molecular formula C12H15Br2NO and a molecular weight of 349.07 g/mol. Its IUPAC name is 4-bromo-N-(3-bromobutyl)-2-methylbenzamide.

Molecular Properties

Compound Name4-bromo-N-(3-bromobutyl)-2-methylbenzamide
PubChem CID114312653
Molecular FormulaC12H15Br2NO
Molecular Weight349.07 g/mol
Exact Mass346.95
IUPAC Name4-bromo-N-(3-bromobutyl)-2-methylbenzamide
SMILESCc1cc(Br)ccc1C(=O)NCCC(C)Br
InChIInChI=1S/C12H15Br2NO/c1-8-7-10(14)3-4-11(8)12(16)15-6-5-9(2)13/h3-4,7,9H,5-6H2,1-2H3,(H,15,16)
InChIKeyHHADQSCNTVPNEL-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.07
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N-(4-chloropentyl)-2-methylbenzamide
CID 106129866
4-bromo-N-(5-bromo-4-methylpentyl)-2-methylbenzamide
CID 106157759
4-bromo-N-(2-chloroethyl)-2-methylbenzamide
CID 61287065
4-bromo-N-(4-bromo-2-methylbutyl)-2-methylbenzamide
CID 114316945
4-bromo-N-(6-bromohexyl)-2-methylbenzamide
CID 107847484
2-bromo-N-(3-bromobutyl)-5-methylbenzamide
CID 114312710
N-(4-bromopentyl)-4-chloro-2-methylbenzamide
CID 106131582
2-amino-4-bromo-N-(3-methylbutyl)benzamide
CID 79714251
N-(3-bromobutyl)-2,4-difluorobenzamide
CID 114312638
2-[2-[(4-bromo-2-methylbenzoyl)amino]ethylsulfanyl]acetic acid
CID 119242602
4-bromo-N-[1-(2-fluoroethylamino)-1-oxopropan-2-yl]-2-methylbenzamide
CID 122157400
N-(3-aminobutyl)-2,4-dimethylbenzamide
CID 63254051

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-(3-bromobutyl)-2-methylbenzamide?
The IUPAC name of 4-bromo-N-(3-bromobutyl)-2-methylbenzamide (CID 114312653) is 4-bromo-N-(3-bromobutyl)-2-methylbenzamide.
What is the SMILES notation for 4-bromo-N-(3-bromobutyl)-2-methylbenzamide?
The canonical SMILES for 4-bromo-N-(3-bromobutyl)-2-methylbenzamide is Cc1cc(Br)ccc1C(=O)NCCC(C)Br.
What is the InChIKey of 4-bromo-N-(3-bromobutyl)-2-methylbenzamide?
The InChIKey is HHADQSCNTVPNEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15Br2NO/c1-8-7-10(14)3-4-11(8)12(16)15-6-5-9(2)13/h3-4,7,9H,5-6H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-N-(3-bromobutyl)-2-methylbenzamide?
4-bromo-N-(3-bromobutyl)-2-methylbenzamide has a molecular weight of 349.07 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-(3-bromobutyl)-2-methylbenzamide is sourced from PubChem (CID 114312653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).