N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine

C15H20BrN3O3 — CID 133381141

IUPACN-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1NC1CCN(C2CCOC2)CC1
InChIInChI=1S/C15H20BrN3O3/c16-11-1-2-14(15(9-11)19(20)21)17-12-3-6-18(7-4-12)13-5-8-22-10-13/h1-2,9,12-13,17H,3-8,10H2
InChIKeyNOQKMVSJYCAUNM-UHFFFAOYSA-N
MW370.25 g/mol
LogP3.02
Rot. Bonds4

About N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine

N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine (PubChem CID 133381141) has the molecular formula C15H20BrN3O3 and a molecular weight of 370.25 g/mol. Its IUPAC name is N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
PubChem CID133381141
Molecular FormulaC15H20BrN3O3
Molecular Weight370.25 g/mol
Exact Mass369.07
IUPAC NameN-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine
SMILESO=[N+]([O-])c1cc(Br)ccc1NC1CCN(C2CCOC2)CC1
InChIInChI=1S/C15H20BrN3O3/c16-11-1-2-14(15(9-11)19(20)21)17-12-3-6-18(7-4-12)13-5-8-22-10-13/h1-2,9,12-13,17H,3-8,10H2
InChIKeyNOQKMVSJYCAUNM-UHFFFAOYSA-N
XLogP3.02
TPSA67.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.25
LogP ≤ 53.02
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

(7R,8aR)-N-(4-bromo-2-nitrophenyl)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-amine
CID 58564430
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylpiperidin-4-amine
CID 43222294
N-[5-bromo-2-nitro-4-(trifluoromethyl)phenyl]-1-(oxan-3-yl)piperidin-4-amine
CID 90892415
N-(4-bromo-2-nitrophenyl)-1-(2-methylsulfonylethyl)piperidin-4-amine
CID 133296003
N-(4-bromo-2-nitrophenyl)-1-propan-2-ylazepan-4-amine
CID 65073262
N-(5-cyclopropyl-4-fluoro-2-nitrophenyl)-1-(oxan-4-yl)piperidin-4-amine
CID 59850146
4-bromo-2-nitro-N-(4-propylcyclohexyl)aniline
CID 43746554
4-bromo-2-nitro-N-[4-(trifluoromethyl)cyclohexyl]aniline
CID 62896684
4-N-cyclopropyl-5-nitro-2-N-[1-[(3R)-oxolan-3-yl]piperidin-4-yl]pyrimidine-2,4-diamine
CID 97010356
6-bromo-N-[1-(oxolan-3-yl)piperidin-4-yl]quinazolin-4-amine
CID 133381158
4-(2-amino-4-bromoanilino)-1-methylcyclohexan-1-ol;4-(4-bromo-2-nitroanilino)-1-methylcyclohexan-1-ol
CID 159558435

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine?
The IUPAC name of N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine (CID 133381141) is N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine.
What is the SMILES notation for N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine?
The canonical SMILES for N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine is O=[N+]([O-])c1cc(Br)ccc1NC1CCN(C2CCOC2)CC1.
What is the InChIKey of N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine?
The InChIKey is NOQKMVSJYCAUNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O3/c16-11-1-2-14(15(9-11)19(20)21)17-12-3-6-18(7-4-12)13-5-8-22-10-13/h1-2,9,12-13,17H,3-8,10H2.
What are the key properties of N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine?
N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine has a molecular weight of 370.25 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-nitrophenyl)-1-(oxolan-3-yl)piperidin-4-amine is sourced from PubChem (CID 133381141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).