N-(4-aminobutyl)-2-bromo-5-methylbenzamide

C12H17BrN2O — CID 81109723

IUPACN-(4-aminobutyl)-2-bromo-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCCCN)c1
InChIInChI=1S/C12H17BrN2O/c1-9-4-5-11(13)10(8-9)12(16)15-7-3-2-6-14/h4-5,8H,2-3,6-7,14H2,1H3,(H,15,16)
InChIKeyHGCFCRCDQSCRGX-UHFFFAOYSA-N
MW285.18 g/mol
LogP2.23
Rot. Bonds5

About N-(4-aminobutyl)-2-bromo-5-methylbenzamide

N-(4-aminobutyl)-2-bromo-5-methylbenzamide (PubChem CID 81109723) has the molecular formula C12H17BrN2O and a molecular weight of 285.18 g/mol. Its IUPAC name is N-(4-aminobutyl)-2-bromo-5-methylbenzamide.

Molecular Properties

Compound NameN-(4-aminobutyl)-2-bromo-5-methylbenzamide
PubChem CID81109723
Molecular FormulaC12H17BrN2O
Molecular Weight285.18 g/mol
Exact Mass284.05
IUPAC NameN-(4-aminobutyl)-2-bromo-5-methylbenzamide
SMILESCc1ccc(Br)c(C(=O)NCCCCN)c1
InChIInChI=1S/C12H17BrN2O/c1-9-4-5-11(13)10(8-9)12(16)15-7-3-2-6-14/h4-5,8H,2-3,6-7,14H2,1H3,(H,15,16)
InChIKeyHGCFCRCDQSCRGX-UHFFFAOYSA-N
XLogP2.23
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.18
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-bromo-N-(6-hydroxyhexyl)-5-methylbenzamide
CID 103918853
2-bromo-N-hexyl-5-methylbenzamide
CID 80980200
2-bromo-N-(6-chlorohexyl)-5-methylbenzamide
CID 107846583
2-bromo-N-(3-chloropropyl)-5-methylbenzamide
CID 81111537
N-(3-aminopropyl)-2,5-dibromobenzamide
CID 114368344
2-bromo-5-methyl-N-[2-(2-methylpropanoylamino)ethyl]benzamide
CID 80957927
2-bromo-5-methyl-N-[4-[methyl(propan-2-yl)amino]butyl]benzamide
CID 81002289
2-bromo-N-(2-cyanoethyl)-5-methylbenzamide
CID 81109980
2-bromo-N-(3-bromobutyl)-5-methylbenzamide
CID 114312710
2-bromo-N-[2-(methanesulfonamido)ethyl]-5-methylbenzamide
CID 80980104
N-(4-aminobutyl)-5-chloro-2-methylbenzamide
CID 82883578
2-bromo-N-(6-bromohexyl)-4-methylbenzamide
CID 107847962

Frequently Asked Questions

What is the IUPAC name of N-(4-aminobutyl)-2-bromo-5-methylbenzamide?
The IUPAC name of N-(4-aminobutyl)-2-bromo-5-methylbenzamide (CID 81109723) is N-(4-aminobutyl)-2-bromo-5-methylbenzamide.
What is the SMILES notation for N-(4-aminobutyl)-2-bromo-5-methylbenzamide?
The canonical SMILES for N-(4-aminobutyl)-2-bromo-5-methylbenzamide is Cc1ccc(Br)c(C(=O)NCCCCN)c1.
What is the InChIKey of N-(4-aminobutyl)-2-bromo-5-methylbenzamide?
The InChIKey is HGCFCRCDQSCRGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17BrN2O/c1-9-4-5-11(13)10(8-9)12(16)15-7-3-2-6-14/h4-5,8H,2-3,6-7,14H2,1H3,(H,15,16).
What are the key properties of N-(4-aminobutyl)-2-bromo-5-methylbenzamide?
N-(4-aminobutyl)-2-bromo-5-methylbenzamide has a molecular weight of 285.18 g/mol, XLogP of 2.23, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminobutyl)-2-bromo-5-methylbenzamide is sourced from PubChem (CID 81109723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).