N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine

C15H22BrN3O2 — CID 79703825

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1Br)CC1CCNCC1
InChIInChI=1S/C15H22BrN3O2/c1-2-18(10-12-5-7-17-8-6-12)11-13-3-4-14(19(20)21)9-15(13)16/h3-4,9,12,17H,2,5-8,10-11H2,1H3
InChIKeyGAZMXLTVRVNAHV-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.18
Rot. Bonds6

About N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine

N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine (PubChem CID 79703825) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
PubChem CID79703825
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
SMILESCCN(Cc1ccc([N+](=O)[O-])cc1Br)CC1CCNCC1
InChIInChI=1S/C15H22BrN3O2/c1-2-18(10-12-5-7-17-8-6-12)11-13-3-4-14(19(20)21)9-15(13)16/h3-4,9,12,17H,2,5-8,10-11H2,1H3
InChIKeyGAZMXLTVRVNAHV-UHFFFAOYSA-N
XLogP3.18
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.26
LogP ≤ 53.18
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-[(2-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine;hydrochloride
CID 120858313
N-[(2-bromo-4-nitrophenyl)methyl]-N-(pyrrolidin-2-ylmethyl)propan-1-amine
CID 106615907
1-[(2-bromo-4-nitrophenyl)methyl-ethylamino]-2-methylpropan-2-ol
CID 79389845
N-(cyclobutylmethyl)-N-[(2-hydrazinyl-5-nitrophenyl)methyl]ethanamine
CID 107401482
N-[(2-chloro-5-nitrophenyl)methyl]-N-methyl-1-piperidin-4-ylmethanamine;hydrochloride
CID 119929870
3-bromo-N-ethyl-5-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 79719389
methyl 3-[(2-bromo-4-nitrophenyl)methyl-ethylamino]propanoate
CID 62025827
N-[(4-bromo-3-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 81437108
N-ethyl-4-nitro-N-(piperidin-4-ylmethyl)pyridin-2-amine
CID 79719680
2-(2-bromo-4-nitrophenyl)-N-methyl-N-pyrrolidin-3-ylacetamide
CID 119551744
N-[(2,5-dichlorophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79717298
N-[(3-bromophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79715386

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine (CID 79703825) is N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine is CCN(Cc1ccc([N+](=O)[O-])cc1Br)CC1CCNCC1.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine?
The InChIKey is GAZMXLTVRVNAHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-2-18(10-12-5-7-17-8-6-12)11-13-3-4-14(19(20)21)9-15(13)16/h3-4,9,12,17H,2,5-8,10-11H2,1H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine?
N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine has a molecular weight of 356.26 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine is sourced from PubChem (CID 79703825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).