N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine

C18H21ClN4O2 — CID 133293288

IUPACN-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCC2CCN(Cc3ccccc3Cl)CC2)nc1
InChIInChI=1S/C18H21ClN4O2/c19-17-4-2-1-3-15(17)13-22-9-7-14(8-10-22)11-20-18-6-5-16(12-21-18)23(24)25/h1-6,12,14H,7-11,13H2,(H,20,21)
InChIKeyAGRJXUGKWUSKDT-UHFFFAOYSA-N
MW360.85 g/mol
LogP3.97
Rot. Bonds6

About N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine

N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine (PubChem CID 133293288) has the molecular formula C18H21ClN4O2 and a molecular weight of 360.85 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine
PubChem CID133293288
Molecular FormulaC18H21ClN4O2
Molecular Weight360.85 g/mol
Exact Mass360.14
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine
SMILESO=[N+]([O-])c1ccc(NCC2CCN(Cc3ccccc3Cl)CC2)nc1
InChIInChI=1S/C18H21ClN4O2/c19-17-4-2-1-3-15(17)13-22-9-7-14(8-10-22)11-20-18-6-5-16(12-21-18)23(24)25/h1-6,12,14H,7-11,13H2,(H,20,21)
InChIKeyAGRJXUGKWUSKDT-UHFFFAOYSA-N
XLogP3.97
TPSA71.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.85
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Related Compounds

5-nitro-N-[[(3R)-1-phenylpyrrolidin-3-yl]methyl]pyridin-2-amine
CID 36833284
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]pyrido[2,3-b]pyrazin-6-amine
CID 133293280
1-[[2-[[(3-chloro-5-nitro-2-pyridinyl)amino]methyl]phenyl]methyl]piperidin-4-ol
CID 133326381
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine
CID 120971109
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-1-methyl-4,5-dihydroimidazol-2-amine;hydroiodide
CID 120971108
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]cyclopropanamine
CID 55090709
5-nitro-N-[(2-piperidin-1-ylphenyl)methyl]pyridin-2-amine
CID 133439624
2-(2-chlorophenyl)-1-[(5-nitro-2-pyridinyl)amino]propan-2-ol
CID 133472163
2-[2-[[(5-nitro-2-pyridinyl)amino]methyl]phenyl]acetic acid
CID 81311809
5-nitro-N-[1-[(4-nitrophenyl)methyl]pyrrolidin-3-yl]pyridin-2-amine
CID 56806094
N-cyclopropyl-N'-(5-nitro-2-pyridinyl)ethane-1,2-diamine
CID 62663238
1-[(2-chlorophenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 5093015

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine (CID 133293288) is N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine is O=[N+]([O-])c1ccc(NCC2CCN(Cc3ccccc3Cl)CC2)nc1.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine?
The InChIKey is AGRJXUGKWUSKDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN4O2/c19-17-4-2-1-3-15(17)13-22-9-7-14(8-10-22)11-20-18-6-5-16(12-21-18)23(24)25/h1-6,12,14H,7-11,13H2,(H,20,21).
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine?
N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine has a molecular weight of 360.85 g/mol, XLogP of 3.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]piperidin-4-yl]methyl]-5-nitropyridin-2-amine is sourced from PubChem (CID 133293288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).