N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine

C15H22BrN3O2 — CID 103351356

IUPACN-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(Cc2cc(Br)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H22BrN3O2/c1-2-17-10-12-3-5-18(6-4-12)11-13-7-14(16)9-15(8-13)19(20)21/h7-9,12,17H,2-6,10-11H2,1H3
InChIKeyXMVVZRBNWZDQBS-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.18
Rot. Bonds6

About N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine

N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine (PubChem CID 103351356) has the molecular formula C15H22BrN3O2 and a molecular weight of 356.26 g/mol. Its IUPAC name is N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
PubChem CID103351356
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC NameN-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
SMILESCCNCC1CCN(Cc2cc(Br)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C15H22BrN3O2/c1-2-17-10-12-3-5-18(6-4-12)11-13-7-14(16)9-15(8-13)19(20)21/h7-9,12,17H,2-6,10-11H2,1H3
InChIKeyXMVVZRBNWZDQBS-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-[(3-bromo-5-nitrophenyl)methyl]-1-(4-ethylcyclohexyl)methanamine
CID 103350614
N-[[1-[(4-methoxy-3-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 119927956
1-[(3-bromo-5-nitrophenyl)methyl]-3-methylpiperidin-4-amine
CID 103351352
N-[[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methyl]propan-1-amine
CID 63848229
4-[[(3-bromo-5-nitrophenyl)methylamino]methyl]cyclohexan-1-ol
CID 106133530
N-[(3-bromo-5-nitrophenyl)methyl]-1-(oxan-4-yl)methanamine
CID 103350805
1-(1-ethylpiperidin-4-yl)-N-[(3-fluoro-5-nitrophenyl)methyl]methanamine
CID 115980412
N-[[1-(3-methoxy-5-nitrophenyl)piperidin-4-yl]methyl]ethanamine
CID 80743776
N-[(3-bromo-5-nitrophenyl)methyl]-1-propylpiperidin-4-amine
CID 103350689
N-methyl-1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922248
N-[[1-[(5-chloro-2-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine
CID 79555368
N-methyl-1-[1-[(4-nitrophenyl)methyl]piperidin-4-yl]methanamine;hydrochloride
CID 119922494

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine (CID 103351356) is N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine is CCNCC1CCN(Cc2cc(Br)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine?
The InChIKey is XMVVZRBNWZDQBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-2-17-10-12-3-5-18(6-4-12)11-13-7-14(16)9-15(8-13)19(20)21/h7-9,12,17H,2-6,10-11H2,1H3.
What are the key properties of N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine?
N-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]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-[[1-[(3-bromo-5-nitrophenyl)methyl]piperidin-4-yl]methyl]ethanamine is sourced from PubChem (CID 103351356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).