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

C20H23Cl2N3O2 — CID 44535796

IUPAC1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C20H23Cl2N3O2/c21-19-5-4-17(11-20(19)22)14-24-8-6-15(7-9-24)12-23-13-16-2-1-3-18(10-16)25(26)27/h1-5,10-11,15,23H,6-9,12-14H2
InChIKeyROZSRBYUTCQYQG-UHFFFAOYSA-N
MW408.33 g/mol
LogP4.90
Rot. Bonds7

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

1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine (PubChem CID 44535796) has the molecular formula C20H23Cl2N3O2 and a molecular weight of 408.33 g/mol. Its IUPAC name is 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine
PubChem CID44535796
Molecular FormulaC20H23Cl2N3O2
Molecular Weight408.33 g/mol
Exact Mass407.12
IUPAC Name1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine
SMILESO=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1
InChIInChI=1S/C20H23Cl2N3O2/c21-19-5-4-17(11-20(19)22)14-24-8-6-15(7-9-24)12-23-13-16-2-1-3-18(10-16)25(26)27/h1-5,10-11,15,23H,6-9,12-14H2
InChIKeyROZSRBYUTCQYQG-UHFFFAOYSA-N
XLogP4.90
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.33
LogP ≤ 54.90
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-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine (CID 44535796) is 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine is O=[N+]([O-])c1cccc(CNCC2CCN(Cc3ccc(Cl)c(Cl)c3)CC2)c1.
What is the InChIKey of 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine?
The InChIKey is ROZSRBYUTCQYQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23Cl2N3O2/c21-19-5-4-17(11-20(19)22)14-24-8-6-15(7-9-24)12-23-13-16-2-1-3-18(10-16)25(26)27/h1-5,10-11,15,23H,6-9,12-14H2.
What are the key properties of 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine?
1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine has a molecular weight of 408.33 g/mol, XLogP of 4.90, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-N-[(3-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 44535796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).