2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline

C15H20BrN3O2 — CID 106640951

IUPAC2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N(CC2CCCCN2)C2CC2)c(Br)c1
InChIInChI=1S/C15H20BrN3O2/c16-14-9-13(19(20)21)6-7-15(14)18(12-4-5-12)10-11-3-1-2-8-17-11/h6-7,9,11-12,17H,1-5,8,10H2
InChIKeyGXGJGTDCFJJSAJ-UHFFFAOYSA-N
MW354.25 g/mol
LogP3.47
Rot. Bonds5

About 2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline

2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline (PubChem CID 106640951) has the molecular formula C15H20BrN3O2 and a molecular weight of 354.25 g/mol. Its IUPAC name is 2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline.

Molecular Properties

Compound Name2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline
PubChem CID106640951
Molecular FormulaC15H20BrN3O2
Molecular Weight354.25 g/mol
Exact Mass353.07
IUPAC Name2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline
SMILESO=[N+]([O-])c1ccc(N(CC2CCCCN2)C2CC2)c(Br)c1
InChIInChI=1S/C15H20BrN3O2/c16-14-9-13(19(20)21)6-7-15(14)18(12-4-5-12)10-11-3-1-2-8-17-11/h6-7,9,11-12,17H,1-5,8,10H2
InChIKeyGXGJGTDCFJJSAJ-UHFFFAOYSA-N
XLogP3.47
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.25
LogP ≤ 53.47
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

N-cyclopropyl-2-iodo-4-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106640984
N-cyclopropyl-2-methyl-5-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641222
N-cyclopropyl-5-fluoro-2-nitro-N-(piperidin-2-ylmethyl)aniline
CID 106641136
N-cyclopropyl-4-nitro-N-(pyrrolidin-2-ylmethyl)pyridin-2-amine
CID 106600259
2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 62348467
(2S)-2-[(2-bromo-4-nitrophenoxy)methyl]piperidine
CID 177197250
2-bromo-N-methyl-5-nitro-N-(piperidin-2-ylmethyl)benzamide
CID 106627285
2-methyl-4-nitro-N-(piperidin-2-ylmethyl)-N-propan-2-ylaniline
CID 106641300
N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615907
N-methyl-4-nitro-N-(pyrrolidin-2-ylmethyl)-2-(trifluoromethyl)aniline
CID 106618663
N-cyclopropyl-3-fluoro-2-nitro-N-(pyrrolidin-2-ylmethyl)aniline
CID 106600163
N-(2-bromo-4-nitrophenyl)-N-propylpiperidin-3-amine
CID 63637187

Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline?
The IUPAC name of 2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline (CID 106640951) is 2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline.
What is the SMILES notation for 2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline?
The canonical SMILES for 2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline is O=[N+]([O-])c1ccc(N(CC2CCCCN2)C2CC2)c(Br)c1.
What is the InChIKey of 2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline?
The InChIKey is GXGJGTDCFJJSAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20BrN3O2/c16-14-9-13(19(20)21)6-7-15(14)18(12-4-5-12)10-11-3-1-2-8-17-11/h6-7,9,11-12,17H,1-5,8,10H2.
What are the key properties of 2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline?
2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline has a molecular weight of 354.25 g/mol, XLogP of 3.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-cyclopropyl-4-nitro-N-(piperidin-2-ylmethyl)aniline is sourced from PubChem (CID 106640951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).