N-(4-azidobutyl)-2-bromo-4-methylbenzamide

C12H15BrN4O — CID 106386313

IUPACN-(4-azidobutyl)-2-bromo-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCCN=[N+]=[N-])c(Br)c1
InChIInChI=1S/C12H15BrN4O/c1-9-4-5-10(11(13)8-9)12(18)15-6-2-3-7-16-17-14/h4-5,8H,2-3,6-7H2,1H3,(H,15,18)
InChIKeySCGPRHXDGFSJRW-UHFFFAOYSA-N
MW311.18 g/mol
LogP3.58
Rot. Bonds6

About N-(4-azidobutyl)-2-bromo-4-methylbenzamide

N-(4-azidobutyl)-2-bromo-4-methylbenzamide (PubChem CID 106386313) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is N-(4-azidobutyl)-2-bromo-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-2-bromo-4-methylbenzamide
PubChem CID106386313
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC NameN-(4-azidobutyl)-2-bromo-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCCN=[N+]=[N-])c(Br)c1
InChIInChI=1S/C12H15BrN4O/c1-9-4-5-10(11(13)8-9)12(18)15-6-2-3-7-16-17-14/h4-5,8H,2-3,6-7H2,1H3,(H,15,18)
InChIKeySCGPRHXDGFSJRW-UHFFFAOYSA-N
XLogP3.58
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

N-(4-azidobutyl)-2-chloro-4-methylbenzamide
CID 106386858
2-bromo-N-(6-bromohexyl)-4-methylbenzamide
CID 107847962
N-(3-azidopropyl)-2-chloro-4-methylbenzamide
CID 106863546
2-bromo-4-methyl-N-(5-methylsulfanylpentyl)benzamide
CID 104920154
N-(3-azidopropyl)-2-methoxy-5-methylbenzamide
CID 62503381
2-bromo-N-[3-(methanesulfonamido)propyl]-4-methylbenzamide
CID 113337803
N-(4-azidobutyl)-3-fluoro-5-methylbenzamide
CID 106386517
5-[(2-bromo-4-methylbenzoyl)amino]-2-methylpentanoic acid
CID 113440669
N-(3-azidopropyl)-4-bromo-2-chlorobenzamide
CID 61344725
N-(3-azidopropyl)-4-bromo-2-fluorobenzamide
CID 61344699
N-(4-azidobutyl)-2-bromo-3-fluorobenzamide
CID 106386317
N-(4-azidobutyl)-2-methylpyridine-3-carboxamide
CID 106386346

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-2-bromo-4-methylbenzamide?
The IUPAC name of N-(4-azidobutyl)-2-bromo-4-methylbenzamide (CID 106386313) is N-(4-azidobutyl)-2-bromo-4-methylbenzamide.
What is the SMILES notation for N-(4-azidobutyl)-2-bromo-4-methylbenzamide?
The canonical SMILES for N-(4-azidobutyl)-2-bromo-4-methylbenzamide is Cc1ccc(C(=O)NCCCCN=[N+]=[N-])c(Br)c1.
What is the InChIKey of N-(4-azidobutyl)-2-bromo-4-methylbenzamide?
The InChIKey is SCGPRHXDGFSJRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-9-4-5-10(11(13)8-9)12(18)15-6-2-3-7-16-17-14/h4-5,8H,2-3,6-7H2,1H3,(H,15,18).
What are the key properties of N-(4-azidobutyl)-2-bromo-4-methylbenzamide?
N-(4-azidobutyl)-2-bromo-4-methylbenzamide has a molecular weight of 311.18 g/mol, XLogP of 3.58, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-azidobutyl)-2-bromo-4-methylbenzamide is sourced from PubChem (CID 106386313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).