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

C12H15ClN4O — CID 106386858

IUPACN-(4-azidobutyl)-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCCN=[N+]=[N-])c(Cl)c1
InChIInChI=1S/C12H15ClN4O/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)
InChIKeyNHPQRHMTALCAGO-UHFFFAOYSA-N
MW266.73 g/mol
LogP3.47
Rot. Bonds6

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

N-(4-azidobutyl)-2-chloro-4-methylbenzamide (PubChem CID 106386858) has the molecular formula C12H15ClN4O and a molecular weight of 266.73 g/mol. Its IUPAC name is N-(4-azidobutyl)-2-chloro-4-methylbenzamide.

Molecular Properties

Compound NameN-(4-azidobutyl)-2-chloro-4-methylbenzamide
PubChem CID106386858
Molecular FormulaC12H15ClN4O
Molecular Weight266.73 g/mol
Exact Mass266.09
IUPAC NameN-(4-azidobutyl)-2-chloro-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCCN=[N+]=[N-])c(Cl)c1
InChIInChI=1S/C12H15ClN4O/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)
InChIKeyNHPQRHMTALCAGO-UHFFFAOYSA-N
XLogP3.47
TPSA77.86 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.73
LogP ≤ 53.47
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-(3-azidopropyl)-2-chloro-4-methylbenzamide
CID 106863546
N-(4-azidobutyl)-2-bromo-4-methylbenzamide
CID 106386313
N-(3-azidopropyl)-4-bromo-2-chlorobenzamide
CID 61344725
2-chloro-4-methyl-N-pentylbenzamide
CID 99835956
N-(6-bromohexyl)-2-chloro-4-methylbenzamide
CID 107847912
N-(3-azidopropyl)-2-chlorobenzamide
CID 61343976
7-[(2-chloro-4-methylbenzoyl)amino]heptanoic acid
CID 106860475
N-(4-azidobutyl)-4-chloro-2,5-difluorobenzamide
CID 106386799
N-(3-azidopropyl)-2-methoxy-5-methylbenzamide
CID 62503381
2-chloro-N-(3-cyanopropyl)-4-methylbenzamide
CID 103581973
N-(4-azidobutyl)-3-fluoro-5-methylbenzamide
CID 106386517
N-[3-(2-bromoethoxy)propyl]-2-chloro-4-methylbenzamide
CID 106307690

Frequently Asked Questions

What is the IUPAC name of N-(4-azidobutyl)-2-chloro-4-methylbenzamide?
The IUPAC name of N-(4-azidobutyl)-2-chloro-4-methylbenzamide (CID 106386858) is N-(4-azidobutyl)-2-chloro-4-methylbenzamide.
What is the SMILES notation for N-(4-azidobutyl)-2-chloro-4-methylbenzamide?
The canonical SMILES for N-(4-azidobutyl)-2-chloro-4-methylbenzamide is Cc1ccc(C(=O)NCCCCN=[N+]=[N-])c(Cl)c1.
What is the InChIKey of N-(4-azidobutyl)-2-chloro-4-methylbenzamide?
The InChIKey is NHPQRHMTALCAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN4O/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-chloro-4-methylbenzamide?
N-(4-azidobutyl)-2-chloro-4-methylbenzamide has a molecular weight of 266.73 g/mol, XLogP of 3.47, 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-chloro-4-methylbenzamide is sourced from PubChem (CID 106386858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).