[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone

C13H15Cl2N3O3 — CID 107191893

IUPAC[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone
SMILESNCC1CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1
InChIInChI=1S/C13H15Cl2N3O3/c14-11-6-9(18(20)21)5-10(12(11)15)13(19)17-3-1-8(7-16)2-4-17/h5-6,8H,1-4,7,16H2
InChIKeyHXEPTIZPVKRJBN-UHFFFAOYSA-N
MW332.19 g/mol
LogP2.71
Rot. Bonds3

About [4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone

[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone (PubChem CID 107191893) has the molecular formula C13H15Cl2N3O3 and a molecular weight of 332.19 g/mol. Its IUPAC name is [4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone
PubChem CID107191893
Molecular FormulaC13H15Cl2N3O3
Molecular Weight332.19 g/mol
Exact Mass331.05
IUPAC Name[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone
SMILESNCC1CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1
InChIInChI=1S/C13H15Cl2N3O3/c14-11-6-9(18(20)21)5-10(12(11)15)13(19)17-3-1-8(7-16)2-4-17/h5-6,8H,1-4,7,16H2
InChIKeyHXEPTIZPVKRJBN-UHFFFAOYSA-N
XLogP2.71
TPSA89.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 52.71
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-(2,3-dichloro-5-nitrobenzoyl)piperidine-4-carbonitrile
CID 107261912
azepan-1-yl-(2,3-dichloro-5-nitrophenyl)methanone
CID 107187053
(2,3-dichloro-5-nitrophenyl)-(4,4-dimethylpiperidin-1-yl)methanone
CID 107188786
(2-amino-3-chloro-5-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 107199740
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone
CID 81473722
(2,3-dichloro-5-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 107187023
(2,3-dichloro-5-nitrophenyl)-(3-hydroxyazetidin-1-yl)methanone
CID 107191715
(2-amino-3-chloro-5-nitrophenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 107199962
(3-amino-4-methylpyrrolidin-1-yl)-(2,3-dichloro-5-nitrophenyl)methanone
CID 107192159
(2,3-dichloro-5-nitrophenyl)-[(2S,6R)-2,6-dimethylmorpholin-4-yl]methanone
CID 107189596
(2-amino-3-chloro-5-nitrophenyl)-(4-methoxypiperidin-1-yl)methanone
CID 107200041
(2,3-dichloro-5-nitrophenyl)-(3,3-dimethylpiperidin-1-yl)methanone
CID 107188936

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone?
The IUPAC name of [4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone (CID 107191893) is [4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone?
The canonical SMILES for [4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone is NCC1CCN(C(=O)c2cc([N+](=O)[O-])cc(Cl)c2Cl)CC1.
What is the InChIKey of [4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone?
The InChIKey is HXEPTIZPVKRJBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O3/c14-11-6-9(18(20)21)5-10(12(11)15)13(19)17-3-1-8(7-16)2-4-17/h5-6,8H,1-4,7,16H2.
What are the key properties of [4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone?
[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone has a molecular weight of 332.19 g/mol, XLogP of 2.71, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone is sourced from PubChem (CID 107191893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).