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

C18H20BrN3O2 — CID 7346272

IUPACN-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cccc(CN2CCC(Nc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C18H20BrN3O2/c19-15-4-6-16(7-5-15)20-17-8-10-21(11-9-17)13-14-2-1-3-18(12-14)22(23)24/h1-7,12,17,20H,8-11,13H2
InChIKeyIYJHYAYNOINYPO-UHFFFAOYSA-N
MW390.28 g/mol
LogP4.43
Rot. Bonds5

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

N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine (PubChem CID 7346272) has the molecular formula C18H20BrN3O2 and a molecular weight of 390.28 g/mol. Its IUPAC name is N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine.

Molecular Properties

Compound NameN-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine
PubChem CID7346272
Molecular FormulaC18H20BrN3O2
Molecular Weight390.28 g/mol
Exact Mass389.07
IUPAC NameN-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine
SMILESO=[N+]([O-])c1cccc(CN2CCC(Nc3ccc(Br)cc3)CC2)c1
InChIInChI=1S/C18H20BrN3O2/c19-15-4-6-16(7-5-15)20-17-8-10-21(11-9-17)13-14-2-1-3-18(12-14)22(23)24/h1-7,12,17,20H,8-11,13H2
InChIKeyIYJHYAYNOINYPO-UHFFFAOYSA-N
XLogP4.43
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.28
LogP ≤ 54.43
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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Related Compounds

1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
N-(2-methoxy-4-nitrophenyl)-1-[(3-methylphenyl)methyl]piperidin-4-amine
CID 4646578
cyclopentyl-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 23854345
N-(4-nitrophenyl)-1-(2-phenylethyl)piperidin-4-amine
CID 12741863
N-(4-bromophenyl)-1-[(4-fluorophenyl)methyl]piperidin-4-amine
CID 7346266
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498
1-[(3-bromo-4-methoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126218
4-(4-methylphenyl)-1-[(3-nitrophenyl)methyl]piperidine
CID 140984841
1-[(3-nitrophenyl)methyl]-4-phenylpiperazine
CID 765516
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159

Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine?
The IUPAC name of N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine (CID 7346272) is N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine.
What is the SMILES notation for N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine?
The canonical SMILES for N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine is O=[N+]([O-])c1cccc(CN2CCC(Nc3ccc(Br)cc3)CC2)c1.
What is the InChIKey of N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine?
The InChIKey is IYJHYAYNOINYPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20BrN3O2/c19-15-4-6-16(7-5-15)20-17-8-10-21(11-9-17)13-14-2-1-3-18(12-14)22(23)24/h1-7,12,17,20H,8-11,13H2.
What are the key properties of N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine?
N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine has a molecular weight of 390.28 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-1-[(3-nitrophenyl)methyl]piperidin-4-amine is sourced from PubChem (CID 7346272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).