3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride

C13H19ClN3O4- — CID 19359142

IUPAC3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C13H19N3O4.ClH/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20;/h7,10,14H,5-6H2,1-4H3;1H/p-1
InChIKeyNTMUBOPEFHABAI-UHFFFAOYSA-M
MW316.77 g/mol
LogP0.72
Rot. Bonds6

About 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride

3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride (PubChem CID 19359142) has the molecular formula C13H19ClN3O4- and a molecular weight of 316.77 g/mol. Its IUPAC name is 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride.

Molecular Properties

Compound Name3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
PubChem CID19359142
Molecular FormulaC13H19ClN3O4-
Molecular Weight316.77 g/mol
Exact Mass316.11
IUPAC Name3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-].[Cl-]
InChIInChI=1S/C13H19N3O4.ClH/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20;/h7,10,14H,5-6H2,1-4H3;1H/p-1
InChIKeyNTMUBOPEFHABAI-UHFFFAOYSA-M
XLogP0.72
TPSA98.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.77
LogP ≤ 50.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline;hydrochloride
CID 173289228
[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium
CID 142248955
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
ethyl N-(3,4-dimethyl-2,6-dinitrophenyl)carbamate
CID 23335980
2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid
CID 86737989
3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline
CID 23335968
N-[4-(cyclopropylcarbamoyl)phenyl]sulfonyl-2-methoxybenzamide;3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline
CID 87494709

Frequently Asked Questions

What is the IUPAC name of 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride?
The IUPAC name of 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride (CID 19359142) is 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride.
What is the SMILES notation for 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride?
The canonical SMILES for 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride is CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(C)c1[N+](=O)[O-].[Cl-].
What is the InChIKey of 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride?
The InChIKey is NTMUBOPEFHABAI-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H19N3O4.ClH/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20;/h7,10,14H,5-6H2,1-4H3;1H/p-1.
What are the key properties of 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride?
3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride has a molecular weight of 316.77 g/mol, XLogP of 0.72, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline chloride is sourced from PubChem (CID 19359142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).