4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine

C15H24N2O2 — CID 90210353

IUPAC4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine
SMILESCc1c([N+](=O)[O-])cc(CCCCN)cc1C(C)(C)C
InChIInChI=1S/C15H24N2O2/c1-11-13(15(2,3)4)9-12(7-5-6-8-16)10-14(11)17(18)19/h9-10H,5-8,16H2,1-4H3
InChIKeyATVJNGVXQCJTIP-UHFFFAOYSA-N
MW264.37 g/mol
LogP3.48
Rot. Bonds5

About 4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine

4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine (PubChem CID 90210353) has the molecular formula C15H24N2O2 and a molecular weight of 264.37 g/mol. Its IUPAC name is 4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine.

Molecular Properties

Compound Name4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine
PubChem CID90210353
Molecular FormulaC15H24N2O2
Molecular Weight264.37 g/mol
Exact Mass264.18
IUPAC Name4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine
SMILESCc1c([N+](=O)[O-])cc(CCCCN)cc1C(C)(C)C
InChIInChI=1S/C15H24N2O2/c1-11-13(15(2,3)4)9-12(7-5-6-8-16)10-14(11)17(18)19/h9-10H,5-8,16H2,1-4H3
InChIKeyATVJNGVXQCJTIP-UHFFFAOYSA-N
XLogP3.48
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.37
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine?
The IUPAC name of 4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine (CID 90210353) is 4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine.
What is the SMILES notation for 4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine?
The canonical SMILES for 4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine is Cc1c([N+](=O)[O-])cc(CCCCN)cc1C(C)(C)C.
What is the InChIKey of 4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine?
The InChIKey is ATVJNGVXQCJTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H24N2O2/c1-11-13(15(2,3)4)9-12(7-5-6-8-16)10-14(11)17(18)19/h9-10H,5-8,16H2,1-4H3.
What are the key properties of 4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine?
4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine has a molecular weight of 264.37 g/mol, XLogP of 3.48, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-tert-butyl-4-methyl-5-nitrophenyl)butan-1-amine is sourced from PubChem (CID 90210353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).