N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide

C17H18ClN3O3 — CID 3138172

IUPACN-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCNc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18ClN3O3/c1-12-6-8-13(9-7-12)17(22)20-11-3-10-19-16-14(18)4-2-5-15(16)21(23)24/h2,4-9,19H,3,10-11H2,1H3,(H,20,22)
InChIKeyURICRGLGHFFYGY-UHFFFAOYSA-N
MW347.80 g/mol
LogP3.79
Rot. Bonds7

About N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide

N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide (PubChem CID 3138172) has the molecular formula C17H18ClN3O3 and a molecular weight of 347.80 g/mol. Its IUPAC name is N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide
PubChem CID3138172
Molecular FormulaC17H18ClN3O3
Molecular Weight347.80 g/mol
Exact Mass347.10
IUPAC NameN-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)NCCCNc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H18ClN3O3/c1-12-6-8-13(9-7-12)17(22)20-11-3-10-19-16-14(18)4-2-5-15(16)21(23)24/h2,4-9,19H,3,10-11H2,1H3,(H,20,22)
InChIKeyURICRGLGHFFYGY-UHFFFAOYSA-N
XLogP3.79
TPSA84.27 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.80
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
ethyl 4-(2-chloro-6-nitroanilino)butanoate
CID 64578751
5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
2-chloro-6-nitro-N-octylaniline
CID 115569026
6-(2-chloro-6-nitroanilino)hexanoic acid
CID 17174843
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
2-(2-chloro-6-nitroanilino)ethylazanium
CID 7111827
2-chloro-N-(3-methylbutyl)-6-nitroaniline
CID 62086211
N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide
CID 4317028
ethyl 2-(2-chloro-6-nitroanilino)acetate
CID 62083715
N-(2-chloro-6-nitrophenyl)-N'-methyl-N'-propan-2-ylbutane-1,4-diamine
CID 62085327

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide?
The IUPAC name of N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide (CID 3138172) is N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide.
What is the SMILES notation for N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide?
The canonical SMILES for N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide is Cc1ccc(C(=O)NCCCNc2c(Cl)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide?
The InChIKey is URICRGLGHFFYGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClN3O3/c1-12-6-8-13(9-7-12)17(22)20-11-3-10-19-16-14(18)4-2-5-15(16)21(23)24/h2,4-9,19H,3,10-11H2,1H3,(H,20,22).
What are the key properties of N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide?
N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide has a molecular weight of 347.80 g/mol, XLogP of 3.79, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide is sourced from PubChem (CID 3138172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).