4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine

C12H18N4O4 — CID 86733660

IUPAC4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-4-8(5-2)14-11-9(15(17)18)6-7(3)10(13)12(11)16(19)20/h6,8,14H,4-5,13H2,1-3H3
InChIKeySPEQHIJYBYJJBK-UHFFFAOYSA-N
MW282.30 g/mol
LogP2.99
Rot. Bonds6

About 4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine

4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine (PubChem CID 86733660) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
PubChem CID86733660
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine
SMILESCCC(CC)Nc1c([N+](=O)[O-])cc(C)c(N)c1[N+](=O)[O-]
InChIInChI=1S/C12H18N4O4/c1-4-8(5-2)14-11-9(15(17)18)6-7(3)10(13)12(11)16(19)20/h6,8,14H,4-5,13H2,1-3H3
InChIKeySPEQHIJYBYJJBK-UHFFFAOYSA-N
XLogP2.99
TPSA124.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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
[4,5-dimethyl-3-nitro-2-(pentan-3-ylamino)phenyl]-methyl-oxoazanium
CID 142248955
[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
[6-methyl-2,4-dinitro-3-(pentan-3-ylamino)phenyl]methyl 2-chloroacetate
CID 12940766
3-ethyl-6-methyl-2,4-dinitroaniline
CID 12051205
4-chloro-N-(1-methoxybutan-2-yl)-3-methyl-2,6-dinitroaniline
CID 12767781
2-[3,5-dinitro-4-(pentan-3-ylamino)-2-propan-2-ylphenyl]acetic acid
CID 86737989
2-bromo-4-methyl-5-nitro-N-pentan-3-ylaniline
CID 113456261
4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
CID 12767767
3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline
CID 23335968

Frequently Asked Questions

What is the IUPAC name of 4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine?
The IUPAC name of 4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine (CID 86733660) is 4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine.
What is the SMILES notation for 4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine?
The canonical SMILES for 4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine is CCC(CC)Nc1c([N+](=O)[O-])cc(C)c(N)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine?
The InChIKey is SPEQHIJYBYJJBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-4-8(5-2)14-11-9(15(17)18)6-7(3)10(13)12(11)16(19)20/h6,8,14H,4-5,13H2,1-3H3.
What are the key properties of 4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine?
4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine has a molecular weight of 282.30 g/mol, XLogP of 2.99, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2,6-dinitro-1-N-pentan-3-ylbenzene-1,3-diamine is sourced from PubChem (CID 86733660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).