N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine

C15H22BrN3O2 — CID 103351310

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine
SMILESCCCN(Cc1cc(Br)cc([N+](=O)[O-])c1)C1CCCNC1
InChIInChI=1S/C15H22BrN3O2/c1-2-6-18(14-4-3-5-17-10-14)11-12-7-13(16)9-15(8-12)19(20)21/h7-9,14,17H,2-6,10-11H2,1H3
InChIKeyJBGSDHXLQWIQIX-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.32
Rot. Bonds6

About N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine

N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine (PubChem CID 103351310) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine
PubChem CID103351310
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine
SMILESCCCN(Cc1cc(Br)cc([N+](=O)[O-])c1)C1CCCNC1
InChIInChI=1S/C15H22BrN3O2/c1-2-6-18(14-4-3-5-17-10-14)11-12-7-13(16)9-15(8-12)19(20)21/h7-9,14,17H,2-6,10-11H2,1H3
InChIKeyJBGSDHXLQWIQIX-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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-[(3-bromo-5-nitrophenyl)methyl]-N-ethylpiperidin-3-amine
CID 103351309
N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106638317
N-[(3-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine;hydrochloride
CID 119921376
N-[(3,5-dimethylphenyl)methyl]-N-propylpiperidin-3-amine
CID 63637242
N-[(4-bromo-3-methylphenyl)methyl]-N-propylpiperidin-3-amine
CID 66480396
N-(2-bromo-4-nitrophenyl)-N-propylpiperidin-3-amine
CID 63637187
N-[(2-methoxy-5-nitrophenyl)methyl]-N-propylpyrrolidin-3-amine
CID 63304118
N-[(3-nitrophenyl)methyl]-N-propylpiperidin-4-amine
CID 60805967
N-[(5-bromofuran-2-yl)methyl]-N-propylpiperidin-3-amine
CID 63638455
N-[(2-bromo-5-fluorophenyl)methyl]-N-propylpiperidin-3-amine
CID 63636123
2-methoxy-5-[[piperidin-3-yl(propyl)amino]methyl]phenol
CID 63637767
N-propyl-N-[(2,4,6-trimethylphenyl)methyl]piperidin-3-amine
CID 63637073

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine (CID 103351310) is N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine is CCCN(Cc1cc(Br)cc([N+](=O)[O-])c1)C1CCCNC1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine?
The InChIKey is JBGSDHXLQWIQIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-2-6-18(14-4-3-5-17-10-14)11-12-7-13(16)9-15(8-12)19(20)21/h7-9,14,17H,2-6,10-11H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine?
N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine has a molecular weight of 356.26 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine is sourced from PubChem (CID 103351310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).