4-amino-N-(3-butoxypropyl)-3-nitrobenzamide

C14H21N3O4 — CID 27682777

IUPAC4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
SMILESCCCCOCCCNC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-2-3-8-21-9-4-7-16-14(18)11-5-6-12(15)13(10-11)17(19)20/h5-6,10H,2-4,7-9,15H2,1H3,(H,16,18)
InChIKeyGOQQCDIMUTZQLD-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.11
Rot. Bonds9

About 4-amino-N-(3-butoxypropyl)-3-nitrobenzamide

4-amino-N-(3-butoxypropyl)-3-nitrobenzamide (PubChem CID 27682777) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-amino-N-(3-butoxypropyl)-3-nitrobenzamide.

Molecular Properties

Compound Name4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
PubChem CID27682777
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
SMILESCCCCOCCCNC(=O)c1ccc(N)c([N+](=O)[O-])c1
InChIInChI=1S/C14H21N3O4/c1-2-3-8-21-9-4-7-16-14(18)11-5-6-12(15)13(10-11)17(19)20/h5-6,10H,2-4,7-9,15H2,1H3,(H,16,18)
InChIKeyGOQQCDIMUTZQLD-UHFFFAOYSA-N
XLogP2.11
TPSA107.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', '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-amino-N-(3-butoxypropyl)-5-nitrobenzamide
CID 115597224
N-(2-butoxyethyl)-3-chloro-4-nitrobenzamide
CID 82780869
4-amino-N-[2-(4-tert-butylphenoxy)ethyl]-3-nitrobenzamide
CID 27861722
4-chloro-N-[3-(2-methoxyethoxy)propyl]-3-nitrobenzamide
CID 60668587
3-amino-N-(3-butoxypropyl)-4-propoxybenzamide
CID 110496597
N-[3-(2-chloroethoxy)propyl]-4-methoxy-3-nitrobenzamide
CID 106306591
pentyl 4-amino-3-nitrobenzoate
CID 14047496
3-amino-N-(2-butoxyethyl)-4-methylbenzamide
CID 61169083
5-amino-N-(2-butoxyethyl)-2-nitrobenzamide
CID 62186340
3,5-diamino-N-(3-butoxypropyl)benzamide
CID 115597711
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
2-amino-N-(3-butoxypropyl)-5-methylbenzamide
CID 110485990

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-(3-butoxypropyl)-3-nitrobenzamide?
The IUPAC name of 4-amino-N-(3-butoxypropyl)-3-nitrobenzamide (CID 27682777) is 4-amino-N-(3-butoxypropyl)-3-nitrobenzamide.
What is the SMILES notation for 4-amino-N-(3-butoxypropyl)-3-nitrobenzamide?
The canonical SMILES for 4-amino-N-(3-butoxypropyl)-3-nitrobenzamide is CCCCOCCCNC(=O)c1ccc(N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-amino-N-(3-butoxypropyl)-3-nitrobenzamide?
The InChIKey is GOQQCDIMUTZQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-2-3-8-21-9-4-7-16-14(18)11-5-6-12(15)13(10-11)17(19)20/h5-6,10H,2-4,7-9,15H2,1H3,(H,16,18).
What are the key properties of 4-amino-N-(3-butoxypropyl)-3-nitrobenzamide?
4-amino-N-(3-butoxypropyl)-3-nitrobenzamide has a molecular weight of 295.34 g/mol, XLogP of 2.11, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-(3-butoxypropyl)-3-nitrobenzamide is sourced from PubChem (CID 27682777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).