3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide

C14H20ClN3O3 — CID 62165643

IUPAC3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cc(Cl)c(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O3/c1-4-6-17(7-5-2)14(19)10-8-11(15)13(16-3)12(9-10)18(20)21/h8-9,16H,4-7H2,1-3H3
InChIKeyDYEMUBKAWNFAQP-UHFFFAOYSA-N
MW313.79 g/mol
LogP3.55
Rot. Bonds7

About 3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide

3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide (PubChem CID 62165643) has the molecular formula C14H20ClN3O3 and a molecular weight of 313.79 g/mol. Its IUPAC name is 3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide.

Molecular Properties

Compound Name3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide
PubChem CID62165643
Molecular FormulaC14H20ClN3O3
Molecular Weight313.79 g/mol
Exact Mass313.12
IUPAC Name3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide
SMILESCCCN(CCC)C(=O)c1cc(Cl)c(NC)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20ClN3O3/c1-4-6-17(7-5-2)14(19)10-8-11(15)13(16-3)12(9-10)18(20)21/h8-9,16H,4-7H2,1-3H3
InChIKeyDYEMUBKAWNFAQP-UHFFFAOYSA-N
XLogP3.55
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.79
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[2-(dimethylamino)ethyl]-4-(methylamino)-5-nitrobenzamide
CID 62171325
3-chloro-4-(methylamino)-N-(2-methylbutyl)-5-nitrobenzamide
CID 62691881
3-chloro-N-(cyclopropylmethyl)-N-methyl-4-(methylamino)-5-nitrobenzamide
CID 62181841
3-chloro-4-(methylamino)-N-(2-methylbutan-2-yl)-5-nitrobenzamide
CID 62173035
N,N-dibutyl-4-chloro-3,5-dinitrobenzamide
CID 4634267
3-chloro-N-(2-methoxyethyl)-4-(methylamino)-5-nitrobenzamide
CID 62170600
3-chloro-4-(methylamino)-N-[3-(methylamino)-3-oxopropyl]-5-nitrobenzamide
CID 62175197
N-butyl-3,4-dichloro-N-ethyl-5-nitrobenzamide
CID 43215514
[3-chloro-4-(methylamino)-5-nitrophenyl]-(4-methylpiperazin-1-yl)methanone
CID 62173229
3-chloro-4-hydrazinyl-5-nitro-N-propylbenzamide
CID 62237870
3-methyl-4-nitro-N,N-dipropylbenzamide
CID 786985
3-chloro-5-nitro-4-(propylamino)benzamide
CID 62167214

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide?
The IUPAC name of 3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide (CID 62165643) is 3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide.
What is the SMILES notation for 3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide?
The canonical SMILES for 3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide is CCCN(CCC)C(=O)c1cc(Cl)c(NC)c([N+](=O)[O-])c1.
What is the InChIKey of 3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide?
The InChIKey is DYEMUBKAWNFAQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20ClN3O3/c1-4-6-17(7-5-2)14(19)10-8-11(15)13(16-3)12(9-10)18(20)21/h8-9,16H,4-7H2,1-3H3.
What are the key properties of 3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide?
3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide has a molecular weight of 313.79 g/mol, XLogP of 3.55, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-(methylamino)-5-nitro-N,N-dipropylbenzamide is sourced from PubChem (CID 62165643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).