N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide

C14H20N2O4 — CID 144534888

IUPACN-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide
SMILESCCCCNC(=O)c1ccc(C(C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-3-4-7-15-14(18)11-5-6-12(10(2)9-17)13(8-11)16(19)20/h5-6,8,10,17H,3-4,7,9H2,1-2H3,(H,15,18)
InChIKeyNEYPFVLUVMPBQR-UHFFFAOYSA-N
MW280.32 g/mol
LogP2.22
Rot. Bonds7

About N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide

N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide (PubChem CID 144534888) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide.

Molecular Properties

Compound NameN-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide
PubChem CID144534888
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC NameN-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide
SMILESCCCCNC(=O)c1ccc(C(C)CO)c([N+](=O)[O-])c1
InChIInChI=1S/C14H20N2O4/c1-3-4-7-15-14(18)11-5-6-12(10(2)9-17)13(8-11)16(19)20/h5-6,8,10,17H,3-4,7,9H2,1-2H3,(H,15,18)
InChIKeyNEYPFVLUVMPBQR-UHFFFAOYSA-N
XLogP2.22
TPSA92.47 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 52.22
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

4-(1-hydroxypropan-2-yl)-3-nitrobenzoic acid
CID 66583801
N-butyl-4-(butylamino)-3-nitrobenzamide
CID 10957327
N-butyl-4-(dimethylamino)-3-nitrobenzamide
CID 34230456
4-bromo-3-nitro-N-pentylbenzamide
CID 43215239
3-hydroxy-4-nitro-N-octylbenzamide
CID 107076296
4-methyl-3-nitro-N-propylbenzamide
CID 2057629
3-chloro-N-hexyl-4-nitrobenzamide
CID 82781291
N-(5-hydroxy-4-methylpentyl)-3-methyl-4-nitrobenzamide
CID 103861972
1-[3-(1-hydroxypropan-2-yl)-4-nitrophenyl]hexan-1-one
CID 67094885
4-amino-N-(3-butoxypropyl)-3-nitrobenzamide
CID 27682777
4-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
N-butyl-4-(4-methylpiperidin-1-yl)-3-nitrobenzamide
CID 4805638

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide?
The IUPAC name of N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide (CID 144534888) is N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide.
What is the SMILES notation for N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide?
The canonical SMILES for N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide is CCCCNC(=O)c1ccc(C(C)CO)c([N+](=O)[O-])c1.
What is the InChIKey of N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide?
The InChIKey is NEYPFVLUVMPBQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-3-4-7-15-14(18)11-5-6-12(10(2)9-17)13(8-11)16(19)20/h5-6,8,10,17H,3-4,7,9H2,1-2H3,(H,15,18).
What are the key properties of N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide?
N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide has a molecular weight of 280.32 g/mol, XLogP of 2.22, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-(1-hydroxypropan-2-yl)-3-nitrobenzamide is sourced from PubChem (CID 144534888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).