N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide

C14H21N3O3 — CID 80696935

IUPACN-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide
SMILESCCCCC(CN)NC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-3-4-7-11(9-15)16-14(18)12-8-5-6-10(2)13(12)17(19)20/h5-6,8,11H,3-4,7,9,15H2,1-2H3,(H,16,18)
InChIKeyBVRLJRBFOSDUKR-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.15
Rot. Bonds7

About N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide

N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide (PubChem CID 80696935) has the molecular formula C14H21N3O3 and a molecular weight of 279.34 g/mol. Its IUPAC name is N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide.

Molecular Properties

Compound NameN-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide
PubChem CID80696935
Molecular FormulaC14H21N3O3
Molecular Weight279.34 g/mol
Exact Mass279.16
IUPAC NameN-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide
SMILESCCCCC(CN)NC(=O)c1cccc(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O3/c1-3-4-7-11(9-15)16-14(18)12-8-5-6-10(2)13(12)17(19)20/h5-6,8,11H,3-4,7,9,15H2,1-2H3,(H,16,18)
InChIKeyBVRLJRBFOSDUKR-UHFFFAOYSA-N
XLogP2.15
TPSA98.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

N-(1-aminohexan-2-yl)-3-chloro-2-nitrobenzamide;hydrochloride
CID 119666314
N-[(2S)-1-aminopropan-2-yl]-3-methyl-2-nitrobenzamide
CID 120507141
N-(1-aminohexan-2-yl)-2-methyl-4-nitrobenzamide;hydrochloride
CID 119667141
N-(1-aminohexan-2-yl)-3-nitrobenzamide
CID 80698081
2-amino-N-(1-aminohexan-2-yl)benzamide
CID 122080973
N-hexyl-3-methyl-2-nitrobenzamide
CID 4603212
N-(1-chloropropan-2-yl)-3-methyl-2-nitrobenzamide
CID 114299682
N-(1-aminohexan-2-yl)-5-methoxy-2-nitrobenzamide
CID 119665416
N-(1-aminohexan-2-yl)-2-benzylbenzamide
CID 119666866
3-methyl-2-nitro-N-pent-4-yn-2-ylbenzamide
CID 113245297
N-(1-cyanopropyl)-3-methyl-2-nitrobenzamide
CID 61118874
N-(1-hydroxy-4-methylpentan-3-yl)-3-methyl-2-nitrobenzamide
CID 103750772

Frequently Asked Questions

What is the IUPAC name of N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide?
The IUPAC name of N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide (CID 80696935) is N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide.
What is the SMILES notation for N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide?
The canonical SMILES for N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide is CCCCC(CN)NC(=O)c1cccc(C)c1[N+](=O)[O-].
What is the InChIKey of N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide?
The InChIKey is BVRLJRBFOSDUKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3/c1-3-4-7-11(9-15)16-14(18)12-8-5-6-10(2)13(12)17(19)20/h5-6,8,11H,3-4,7,9,15H2,1-2H3,(H,16,18).
What are the key properties of N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide?
N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide has a molecular weight of 279.34 g/mol, XLogP of 2.15, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-aminohexan-2-yl)-3-methyl-2-nitrobenzamide is sourced from PubChem (CID 80696935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).