1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine

C19H21Cl2N3O2 — CID 44535784

IUPAC1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C19H21Cl2N3O2/c20-18-5-4-15(11-19(18)21)13-23-8-6-16(7-9-23)22-12-14-2-1-3-17(10-14)24(25)26/h1-5,10-11,16,22H,6-9,12-13H2
InChIKeyLUKNFVNRYNDFBQ-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.66
Rot. Bonds6

About 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine

1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine (PubChem CID 44535784) has the molecular formula C19H21Cl2N3O2 and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine
PubChem CID44535784
Molecular FormulaC19H21Cl2N3O2
Molecular Weight394.30 g/mol
Exact Mass393.10
IUPAC Name1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C19H21Cl2N3O2/c20-18-5-4-15(11-19(18)21)13-23-8-6-16(7-9-23)22-12-14-2-1-3-17(10-14)24(25)26/h1-5,10-11,16,22H,6-9,12-13H2
InChIKeyLUKNFVNRYNDFBQ-UHFFFAOYSA-N
XLogP4.66
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.66
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 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine?
The IUPAC name of 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine (CID 44535784) is 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine?
The canonical SMILES for 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine is O=[N+]([O-])c1cccc(CNC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine?
The InChIKey is LUKNFVNRYNDFBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21Cl2N3O2/c20-18-5-4-15(11-19(18)21)13-23-8-6-16(7-9-23)22-12-14-2-1-3-17(10-14)24(25)26/h1-5,10-11,16,22H,6-9,12-13H2.
What are the key properties of 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine?
1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine has a molecular weight of 394.30 g/mol, XLogP of 4.66, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)methyl]-N-[(3-nitrophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 44535784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).