2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide

C15H23N3O4 — CID 110016581

IUPAC2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide
SMILESCC(C)C(O)C(C)(C)CNC(=O)c1c(N)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4/c1-9(2)13(19)15(3,4)8-17-14(20)12-10(16)6-5-7-11(12)18(21)22/h5-7,9,13,19H,8,16H2,1-4H3,(H,17,20)
InChIKeyXRGXSTFANJUULJ-UHFFFAOYSA-N
MW309.37 g/mol
LogP1.95
Rot. Bonds6

About 2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide

2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide (PubChem CID 110016581) has the molecular formula C15H23N3O4 and a molecular weight of 309.37 g/mol. Its IUPAC name is 2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide.

Molecular Properties

Compound Name2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide
PubChem CID110016581
Molecular FormulaC15H23N3O4
Molecular Weight309.37 g/mol
Exact Mass309.17
IUPAC Name2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide
SMILESCC(C)C(O)C(C)(C)CNC(=O)c1c(N)cccc1[N+](=O)[O-]
InChIInChI=1S/C15H23N3O4/c1-9(2)13(19)15(3,4)8-17-14(20)12-10(16)6-5-7-11(12)18(21)22/h5-7,9,13,19H,8,16H2,1-4H3,(H,17,20)
InChIKeyXRGXSTFANJUULJ-UHFFFAOYSA-N
XLogP1.95
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.37
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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-(2,2-diethyl-4-hydroxybutyl)-6-nitrobenzamide
CID 110016320
1-(3-hydroxy-2,2,4-trimethylpentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 109388781
N-(3-hydroxy-2,2,4-trimethylpentyl)-2-methyl-5-nitrobenzamide
CID 109380854
2-amino-N-[4-(furan-2-yl)-4-hydroxybutan-2-yl]-6-nitrobenzamide
CID 110016240
2,2-dimethyl-3-[(2-methyl-6-nitrobenzoyl)amino]propanoic acid
CID 115427328
2-amino-N-[(1-hydroxycycloheptyl)methyl]-6-nitrobenzamide
CID 110014673
2-ethoxy-N-(2-hydroxy-2-methylpropyl)-6-nitrobenzamide
CID 81414197
2,2,4-trimethyl-1-[[(E)-3-(2-nitrophenyl)prop-2-enyl]amino]pentan-3-ol
CID 109380107
2-amino-N-[(2-hydroxycyclopentyl)methyl]-6-nitrobenzamide
CID 110014804
N-(3-amino-2,2-difluoropropyl)-2-methyl-6-nitrobenzamide
CID 114383468
4-acetyl-N-(3-hydroxy-2,2,4-trimethylpentyl)benzamide
CID 109380851
potassium 2-amino-6-nitrobenzoate
CID 71764475

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide?
The IUPAC name of 2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide (CID 110016581) is 2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide.
What is the SMILES notation for 2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide?
The canonical SMILES for 2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide is CC(C)C(O)C(C)(C)CNC(=O)c1c(N)cccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide?
The InChIKey is XRGXSTFANJUULJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O4/c1-9(2)13(19)15(3,4)8-17-14(20)12-10(16)6-5-7-11(12)18(21)22/h5-7,9,13,19H,8,16H2,1-4H3,(H,17,20).
What are the key properties of 2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide?
2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide has a molecular weight of 309.37 g/mol, XLogP of 1.95, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-(3-hydroxy-2,2,4-trimethylpentyl)-6-nitrobenzamide is sourced from PubChem (CID 110016581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).