[2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone

C13H16ClN3O3 — CID 63659673

IUPAC[2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
SMILESNCC1CCCCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c14-10-5-3-6-11(17(19)20)12(10)13(18)16-7-2-1-4-9(16)8-15/h3,5-6,9H,1-2,4,7-8,15H2
InChIKeyWMNOIQBBWJJTDT-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.20
Rot. Bonds3

About [2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone

[2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone (PubChem CID 63659673) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is [2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
PubChem CID63659673
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name[2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
SMILESNCC1CCCCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-]
InChIInChI=1S/C13H16ClN3O3/c14-10-5-3-6-11(17(19)20)12(10)13(18)16-7-2-1-4-9(16)8-15/h3,5-6,9H,1-2,4,7-8,15H2
InChIKeyWMNOIQBBWJJTDT-UHFFFAOYSA-N
XLogP2.20
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.74
LogP ≤ 52.20
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

[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 116639174
[2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63394257
1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372268
[2-(aminomethyl)pyrrolidin-1-yl]-(2-chlorophenyl)methanone
CID 81482963
2-chloro-6-nitrobenzoic acid
CID 170923318
[4-(bromomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone
CID 80677438
(2-chloro-6-nitrophenyl)-(3-hydroxypiperidin-1-yl)methanone
CID 63659661
(3S)-1-(2-chloro-6-nitrobenzoyl)piperidine-3-carboxylic acid
CID 81120476
[2-(chloromethyl)azepan-1-yl]-(2-nitrophenyl)methanone
CID 116639176
[2-(aminomethyl)pyrrolidin-1-yl]-[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]methanone
CID 119632608
[2-(aminomethyl)piperidin-1-yl]-[4-(4-chloro-2-nitrophenoxy)phenyl]methanone;hydrochloride
CID 119468687
[2-(aminomethyl)piperidin-1-yl]-[4-(benzylamino)-3-nitrophenyl]methanone
CID 119469455

Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone?
The IUPAC name of [2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone (CID 63659673) is [2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone.
What is the SMILES notation for [2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone?
The canonical SMILES for [2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone is NCC1CCCCN1C(=O)c1c(Cl)cccc1[N+](=O)[O-].
What is the InChIKey of [2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone?
The InChIKey is WMNOIQBBWJJTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-10-5-3-6-11(17(19)20)12(10)13(18)16-7-2-1-4-9(16)8-15/h3,5-6,9H,1-2,4,7-8,15H2.
What are the key properties of [2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone?
[2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone has a molecular weight of 297.74 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)piperidin-1-yl]-(2-chloro-6-nitrophenyl)methanone is sourced from PubChem (CID 63659673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).