N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine

C22H29N3O2 — CID 153475940

IUPACN-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine
SMILESCc1ccccc1-c1ccc(N(CC(C)C)C2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H29N3O2/c1-16(2)15-24(19-10-12-23-13-11-19)21-9-8-18(14-22(21)25(26)27)20-7-5-4-6-17(20)3/h4-9,14,16,19,23H,10-13,15H2,1-3H3
InChIKeyGQEJWALZCFCTGW-UHFFFAOYSA-N
MW367.49 g/mol
LogP4.78
Rot. Bonds6

About N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine

N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine (PubChem CID 153475940) has the molecular formula C22H29N3O2 and a molecular weight of 367.49 g/mol. Its IUPAC name is N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine.

Molecular Properties

Compound NameN-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine
PubChem CID153475940
Molecular FormulaC22H29N3O2
Molecular Weight367.49 g/mol
Exact Mass367.23
IUPAC NameN-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine
SMILESCc1ccccc1-c1ccc(N(CC(C)C)C2CCNCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C22H29N3O2/c1-16(2)15-24(19-10-12-23-13-11-19)21-9-8-18(14-22(21)25(26)27)20-7-5-4-6-17(20)3/h4-9,14,16,19,23H,10-13,15H2,1-3H3
InChIKeyGQEJWALZCFCTGW-UHFFFAOYSA-N
XLogP4.78
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.49
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine?
The IUPAC name of N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine (CID 153475940) is N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine.
What is the SMILES notation for N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine?
The canonical SMILES for N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine is Cc1ccccc1-c1ccc(N(CC(C)C)C2CCNCC2)c([N+](=O)[O-])c1.
What is the InChIKey of N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine?
The InChIKey is GQEJWALZCFCTGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2/c1-16(2)15-24(19-10-12-23-13-11-19)21-9-8-18(14-22(21)25(26)27)20-7-5-4-6-17(20)3/h4-9,14,16,19,23H,10-13,15H2,1-3H3.
What are the key properties of N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine?
N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine has a molecular weight of 367.49 g/mol, XLogP of 4.78, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(2-methylphenyl)-2-nitrophenyl]-N-(2-methylpropyl)piperidin-4-amine is sourced from PubChem (CID 153475940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).