N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine

C15H22BrN3O2 — CID 106638317

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
SMILESCCN(Cc1cc(Br)cc([N+](=O)[O-])c1)CC1CCCNC1
InChIInChI=1S/C15H22BrN3O2/c1-2-18(10-12-4-3-5-17-9-12)11-13-6-14(16)8-15(7-13)19(20)21/h6-8,12,17H,2-5,9-11H2,1H3
InChIKeyMKCJBCYCCLPIPV-UHFFFAOYSA-N
MW356.26 g/mol
LogP3.18
Rot. Bonds6

About N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine

N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine (PubChem CID 106638317) 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-(piperidin-3-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
PubChem CID106638317
Molecular FormulaC15H22BrN3O2
Molecular Weight356.26 g/mol
Exact Mass355.09
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
SMILESCCN(Cc1cc(Br)cc([N+](=O)[O-])c1)CC1CCCNC1
InChIInChI=1S/C15H22BrN3O2/c1-2-18(10-12-4-3-5-17-9-12)11-13-6-14(16)8-15(7-13)19(20)21/h6-8,12,17H,2-5,9-11H2,1H3
InChIKeyMKCJBCYCCLPIPV-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]-N-ethylpiperidin-3-amine
CID 103351309
N-[(3-bromophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 103815711
N-[(3-bromo-5-nitrophenyl)methyl]-N-propylpiperidin-3-amine
CID 103351310
N-[(4-ethylphenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106624684
N-[(4-fluorophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106624468
N-[(3-chloro-5-fluorophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106624521
N-[(5-bromo-3-pyridinyl)methyl]-N-(piperidin-3-ylmethyl)propan-1-amine
CID 106625380
N-[(4-bromo-5-methylthiophen-2-yl)methyl]-N-(piperidin-3-ylmethyl)ethanamine
CID 106624626
N-(piperidin-3-ylmethyl)-N-[(2,4,6-trimethylphenyl)methyl]ethanamine
CID 106624469
3-fluoro-N-methyl-5-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106642828
N-ethyl-2-fluoro-4-nitro-N-(piperidin-3-ylmethyl)aniline
CID 106643566
N-[(3-bromo-5-fluorophenyl)methyl]-N-(piperidin-4-ylmethyl)ethanamine
CID 79716481

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine (CID 106638317) is N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine is CCN(Cc1cc(Br)cc([N+](=O)[O-])c1)CC1CCCNC1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine?
The InChIKey is MKCJBCYCCLPIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22BrN3O2/c1-2-18(10-12-4-3-5-17-9-12)11-13-6-14(16)8-15(7-13)19(20)21/h6-8,12,17H,2-5,9-11H2,1H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine?
N-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-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-[(3-bromo-5-nitrophenyl)methyl]-N-(piperidin-3-ylmethyl)ethanamine is sourced from PubChem (CID 106638317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).