3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide

C14H21N3O4 — CID 107744282

IUPAC3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide
SMILESCC(C)CC(CN)CC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H21N3O4/c1-9(2)5-10(8-15)6-14(19)16-12-4-3-11(17(20)21)7-13(12)18/h3-4,7,9-10,18H,5-6,8,15H2,1-2H3,(H,16,19)
InChIKeyMVCKZAOHXUUAAQ-UHFFFAOYSA-N
MW295.34 g/mol
LogP2.25
Rot. Bonds7

About 3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide

3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide (PubChem CID 107744282) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is 3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide.

Molecular Properties

Compound Name3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide
PubChem CID107744282
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Name3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide
SMILESCC(C)CC(CN)CC(=O)Nc1ccc([N+](=O)[O-])cc1O
InChIInChI=1S/C14H21N3O4/c1-9(2)5-10(8-15)6-14(19)16-12-4-3-11(17(20)21)7-13(12)18/h3-4,7,9-10,18H,5-6,8,15H2,1-2H3,(H,16,19)
InChIKeyMVCKZAOHXUUAAQ-UHFFFAOYSA-N
XLogP2.25
TPSA118.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', '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

(3S)-3-(aminomethyl)-N-(2-cyano-4-fluorophenyl)-5-methylhexanamide
CID 82015909
5-amino-N-(2-hydroxy-4-nitrophenyl)pentanamide
CID 107744274
(2S,3S)-2-amino-N-(2-hydroxy-4-nitrophenyl)-3-methylpentanamide
CID 107744120
4-amino-N-(2-cyano-4-nitrophenyl)-3-methylbutanamide
CID 81075952
N-(2-bromo-4-nitrophenyl)-3-methylbutanamide
CID 4604816
4-amino-N-(2-fluoro-4-nitrophenyl)-3-methoxybutanamide
CID 103155684
(2S)-2-amino-N-(2-hydroxy-4-nitrophenyl)butanamide
CID 107744397
N-(2-hydroxy-4-nitrophenyl)-2-(4-hydroxyphenyl)acetamide
CID 107745071
N-[(2-hydroxy-4-nitrophenyl)carbamoyl]-2-methylpropanamide
CID 70210043
3-amino-N-(2-bromo-4-nitrophenyl)butanamide
CID 60841229
(3S)-3-(aminomethyl)-N-(3-bromo-2-hydroxyphenyl)-5-methylhexanamide
CID 81496704
5-amino-4-methyl-N-(2-methyl-4-nitrophenyl)pentanamide
CID 82011572

Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide?
The IUPAC name of 3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide (CID 107744282) is 3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide.
What is the SMILES notation for 3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide?
The canonical SMILES for 3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide is CC(C)CC(CN)CC(=O)Nc1ccc([N+](=O)[O-])cc1O.
What is the InChIKey of 3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide?
The InChIKey is MVCKZAOHXUUAAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-9(2)5-10(8-15)6-14(19)16-12-4-3-11(17(20)21)7-13(12)18/h3-4,7,9-10,18H,5-6,8,15H2,1-2H3,(H,16,19).
What are the key properties of 3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide?
3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide has a molecular weight of 295.34 g/mol, XLogP of 2.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)-N-(2-hydroxy-4-nitrophenyl)-5-methylhexanamide is sourced from PubChem (CID 107744282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).