3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine

C15H22N2O2 — CID 79324034

IUPAC3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine
SMILESCC(C)C(=Cc1ccc(C(C)C)c([N+](=O)[O-])c1)CN
InChIInChI=1S/C15H22N2O2/c1-10(2)13(9-16)7-12-5-6-14(11(3)4)15(8-12)17(18)19/h5-8,10-11H,9,16H2,1-4H3
InChIKeyCEVRLWHFBACCPP-UHFFFAOYSA-N
MW262.35 g/mol
LogP3.72
Rot. Bonds5

About 3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine

3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine (PubChem CID 79324034) has the molecular formula C15H22N2O2 and a molecular weight of 262.35 g/mol. Its IUPAC name is 3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine.

Molecular Properties

Compound Name3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine
PubChem CID79324034
Molecular FormulaC15H22N2O2
Molecular Weight262.35 g/mol
Exact Mass262.17
IUPAC Name3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine
SMILESCC(C)C(=Cc1ccc(C(C)C)c([N+](=O)[O-])c1)CN
InChIInChI=1S/C15H22N2O2/c1-10(2)13(9-16)7-12-5-6-14(11(3)4)15(8-12)17(18)19/h5-8,10-11H,9,16H2,1-4H3
InChIKeyCEVRLWHFBACCPP-UHFFFAOYSA-N
XLogP3.72
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.35
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine?
The IUPAC name of 3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine (CID 79324034) is 3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine.
What is the SMILES notation for 3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine?
The canonical SMILES for 3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine is CC(C)C(=Cc1ccc(C(C)C)c([N+](=O)[O-])c1)CN.
What is the InChIKey of 3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine?
The InChIKey is CEVRLWHFBACCPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O2/c1-10(2)13(9-16)7-12-5-6-14(11(3)4)15(8-12)17(18)19/h5-8,10-11H,9,16H2,1-4H3.
What are the key properties of 3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine?
3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine has a molecular weight of 262.35 g/mol, XLogP of 3.72, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-[(3-nitro-4-propan-2-ylphenyl)methylidene]butan-1-amine is sourced from PubChem (CID 79324034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).