[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium

C14H22N3O3+ — CID 142248955

IUPAC[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium
SMILESCCC(CC)Nc1c([N+](C)=O)cc(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N3O3/c1-6-11(7-2)15-13-12(16(5)18)8-9(3)10(4)14(13)17(19)20/h8,11,15H,6-7H2,1-5H3/q+1
InChIKeyFBKWOGZWCLMRLF-UHFFFAOYSA-N
MW280.35 g/mol
LogP3.85
Rot. Bonds6

About [4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium

[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium (PubChem CID 142248955) has the molecular formula C14H22N3O3+ and a molecular weight of 280.35 g/mol. Its IUPAC name is [4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium
PubChem CID142248955
Molecular FormulaC14H22N3O3+
Molecular Weight280.35 g/mol
Exact Mass280.17
IUPAC Name[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium
SMILESCCC(CC)Nc1c([N+](C)=O)cc(C)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C14H22N3O3/c1-6-11(7-2)15-13-12(16(5)18)8-9(3)10(4)14(13)17(19)20/h8,11,15H,6-7H2,1-5H3/q+1
InChIKeyFBKWOGZWCLMRLF-UHFFFAOYSA-N
XLogP3.85
TPSA75.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
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'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;hydrochloride
CID 173289228
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
CID 19359142
4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
CID 86733660
[2-methyl-3,5-dinitro-4-(pentan-3-ylamino)phenyl]methanol
CID 533681
N-[2,3-dimethyl-5-nitro-6-(pentan-3-ylamino)phenyl]hydroxylamine
CID 14577884
4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline
CID 12767781
4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
CID 12767767
[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
CID 12940766
2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid
CID 86737989
ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate
CID 23335980
2-[(5-methyl-4-nitro-2-pyridinyl)amino]butan-1-ol
CID 83269513
N,N-diethyl-3,4-dimethyl-2,6-dinitroaniline
CID 12767683

Frequently Asked Questions

What is the IUPAC name of [4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium?
The IUPAC name of [4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium (CID 142248955) is [4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium.
What is the SMILES notation for [4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium?
The canonical SMILES for [4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium is CCC(CC)Nc1c([N+](C)=O)cc(C)c(C)c1[N+](=O)[O-].
What is the InChIKey of [4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium?
The InChIKey is FBKWOGZWCLMRLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N3O3/c1-6-11(7-2)15-13-12(16(5)18)8-9(3)10(4)14(13)17(19)20/h8,11,15H,6-7H2,1-5H3/q+1.
What are the key properties of [4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium?
[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium has a molecular weight of 280.35 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium is sourced from PubChem (CID 142248955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).