N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine

C15H22BrN3O2 — CID 103350689

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine
SMILESCCCN1CCC(NCc2cc(Br)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H22BrN3O2/c1-2-5-18-6-3-14(4-7-18)17-11-12-8-13(16)10-15(9-12)19(20)21/h8-10,14,17H,2-7,11H2,1H3
InChIKeyVHNXVZOEIFMPJC-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.32
Rot. Bonds6

About N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine

N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine (PubChem CID 103350689) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine
PubChem CID103350689
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine
SMILESCCCN1CCC(NCc2cc(Br)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H22BrN3O2/c1-2-5-18-6-3-14(4-7-18)17-11-12-8-13(16)10-15(9-12)19(20)21/h8-10,14,17H,2-7,11H2,1H3
InChIKeyVHNXVZOEIFMPJC-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

1-butyl-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 43748215
2,6-dibromo-4-[[(1-propylpiperidin-4-yl)amino]methyl]phenol
CID 103603286
N-[(3,5-difluorophenyl)methyl]-1-propylpiperidin-4-amine
CID 115708311
N-[(3-bromo-5-nitrophenyl)methyl]-2-piperidin-1-ylethanamine
CID 103350701
N-[(3-ethoxy-5-nitrophenyl)methyl]cyclopropanamine
CID 69079422
N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 103351356
N-(3-hydrazinyl-5-nitrophenyl)-1-propylpiperidin-4-amine
CID 80901769
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614
N-(4-bromo-2-nitrophenyl)-1-propylpiperidin-4-amine
CID 43225000
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 103350758
N-[(3-bromo-5-nitrophenyl)methyl]-1-(4-methylmorpholin-2-yl)methanamine
CID 103350892
1-benzyl-N-[(3-nitrophenyl)methyl]piperidin-4-amine
CID 17159259

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine (CID 103350689) is N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine is CCCN1CCC(NCc2cc(Br)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine?
The InChIKey is VHNXVZOEIFMPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-2-5-18-6-3-14(4-7-18)17-11-12-8-13(16)10-15(9-12)19(20)21/h8-10,14,17H,2-7,11H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine?
N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-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]-1-propylpiperidin-4-amine is sourced from PubChem (CID 103350689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).