5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine

C12H17N3O4 — CID 147431083

IUPAC5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine
SMILESCc1cc([N+](=O)[O-])c(CCCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-9-7-11(14(16)17)10(5-3-2-4-6-13)12(8-9)15(18)19/h7-8H,2-6,13H2,1H3
InChIKeyDUIQXFWOBGOEJZ-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.48
Rot. Bonds7

About 5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine

5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine (PubChem CID 147431083) has the molecular formula C12H17N3O4 and a molecular weight of 267.28 g/mol. Its IUPAC name is 5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine.

Molecular Properties

Compound Name5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine
PubChem CID147431083
Molecular FormulaC12H17N3O4
Molecular Weight267.28 g/mol
Exact Mass267.12
IUPAC Name5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine
SMILESCc1cc([N+](=O)[O-])c(CCCCCN)c([N+](=O)[O-])c1
InChIInChI=1S/C12H17N3O4/c1-9-7-11(14(16)17)10(5-3-2-4-6-13)12(8-9)15(18)19/h7-8H,2-6,13H2,1H3
InChIKeyDUIQXFWOBGOEJZ-UHFFFAOYSA-N
XLogP2.48
TPSA112.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

N'-(4-methyl-2-nitrophenyl)butane-1,4-diamine
CID 60893804
4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine
CID 90210353
7-amino-N-(4-methyl-2-nitrophenyl)heptanamide
CID 43708379
4-[1-(4-methyl-2-nitrophenyl)triazol-4-yl]butan-1-amine
CID 104539000
4-dodecyl-3,5-dinitrobenzenesulfonic acid
CID 58734835
4-(2-nitrophenyl)butan-1-amine;hydrochloride
CID 11322189
4-butyl-3,5-dinitrophenol
CID 101292294
sodium 4-methyl-2,6-dinitrophenolate
CID 102438433
N-(3-aminopropyl)-2-chloro-5-methyl-3-nitrobenzenesulfonamide
CID 120706813
5-methyl-3-nitrobenzene-1,2-diol
CID 3976897
5-(2-nitro-1H-imidazol-5-yl)pentan-1-amine
CID 122641497
3-[1-(2-bromo-4-methyl-6-nitrophenyl)triazol-4-yl]propan-1-amine
CID 106220642

Frequently Asked Questions

What is the IUPAC name of 5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine?
The IUPAC name of 5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine (CID 147431083) is 5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine.
What is the SMILES notation for 5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine?
The canonical SMILES for 5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine is Cc1cc([N+](=O)[O-])c(CCCCCN)c([N+](=O)[O-])c1.
What is the InChIKey of 5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine?
The InChIKey is DUIQXFWOBGOEJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O4/c1-9-7-11(14(16)17)10(5-3-2-4-6-13)12(8-9)15(18)19/h7-8H,2-6,13H2,1H3.
What are the key properties of 5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine?
5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine has a molecular weight of 267.28 g/mol, XLogP of 2.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methyl-2,6-dinitrophenyl)pentan-1-amine is sourced from PubChem (CID 147431083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).