4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide

C14H21N3O4 — CID 60968329

IUPAC4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
SMILESCCCCN(CCO)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-2-3-6-16(7-8-18)10-12-5-4-11(14(15)19)9-13(12)17(20)21/h4-5,9,18H,2-3,6-8,10H2,1H3,(H2,15,19)
InChIKeyDOXKKHBSXIGULQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.29
Rot. Bonds9

About 4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide

4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide (PubChem CID 60968329) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
PubChem CID60968329
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide
SMILESCCCCN(CCO)Cc1ccc(C(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O4/c1-2-3-6-16(7-8-18)10-12-5-4-11(14(15)19)9-13(12)17(20)21/h4-5,9,18H,2-3,6-8,10H2,1H3,(H2,15,19)
InChIKeyDOXKKHBSXIGULQ-UHFFFAOYSA-N
XLogP1.29
TPSA109.70 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 ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

4-ethyl-3-nitrobenzamide
CID 57169483
3-[(4-carbamoyl-2-nitrophenyl)methyl-methylamino]propanoic acid
CID 60986908
2-(4-carbamoyl-2-nitrophenyl)acetic acid
CID 4067270
2-[butyl-[[2-(methylamino)-3-nitrophenyl]methyl]amino]ethanol
CID 107351000
1-[4-[butyl(2-hydroxyethyl)amino]-3-nitrophenyl]ethanone
CID 61446424
4-(3-hydroxypropylsulfanylmethyl)-3-nitrobenzamide
CID 66128719
3-chloro-4-[[ethyl(2-hydroxyethyl)amino]methyl]benzamide
CID 102669675
4-[[ethyl(2-hydroxyethyl)amino]methyl]-3-fluorobenzamide
CID 62021395
3-[[bis(2-hydroxyethyl)amino]methyl]-4-fluorobenzamide
CID 62020933
4-(1-hydroxypropan-2-ylsulfanylmethyl)-3-nitrobenzamide
CID 112695510
3-ethyl-4-nitrobenzamide
CID 67525718
chlorobenzene;4-ethyl-3-nitrobenzamide
CID 174709581

Frequently Asked Questions

What is the IUPAC name of 4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide?
The IUPAC name of 4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide (CID 60968329) is 4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide.
What is the SMILES notation for 4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide?
The canonical SMILES for 4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide is CCCCN(CCO)Cc1ccc(C(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide?
The InChIKey is DOXKKHBSXIGULQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-2-3-6-16(7-8-18)10-12-5-4-11(14(15)19)9-13(12)17(20)21/h4-5,9,18H,2-3,6-8,10H2,1H3,(H2,15,19).
What are the key properties of 4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide?
4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide has a molecular weight of 295.34 g/mol, XLogP of 1.29, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[butyl(2-hydroxyethyl)amino]methyl]-3-nitrobenzamide is sourced from PubChem (CID 60968329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).