[4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone

C13H16ClN3O3 — CID 81473722

IUPAC[4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone
SMILESNCC1CCN(C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16ClN3O3/c14-11-5-10(6-12(7-11)17(19)20)13(18)16-3-1-9(8-15)2-4-16/h5-7,9H,1-4,8,15H2
InChIKeyVLELQCAATVSXHJ-UHFFFAOYSA-N
MW297.74 g/mol
LogP2.06
Rot. Bonds3

About [4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone

[4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone (PubChem CID 81473722) has the molecular formula C13H16ClN3O3 and a molecular weight of 297.74 g/mol. Its IUPAC name is [4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone.

Molecular Properties

Compound Name[4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone
PubChem CID81473722
Molecular FormulaC13H16ClN3O3
Molecular Weight297.74 g/mol
Exact Mass297.09
IUPAC Name[4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone
SMILESNCC1CCN(C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C13H16ClN3O3/c14-11-5-10(6-12(7-11)17(19)20)13(18)16-3-1-9(8-15)2-4-16/h5-7,9H,1-4,8,15H2
InChIKeyVLELQCAATVSXHJ-UHFFFAOYSA-N
XLogP2.06
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 ≤ 52.06
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

[(3R)-3-aminopyrrolidin-1-yl]-(3-chloro-5-nitrophenyl)methanone;hydrochloride
CID 119409615
[4-(aminomethyl)piperidin-1-yl]-(2,3-dichloro-5-nitrophenyl)methanone
CID 107191893
(3-chloro-5-nitrophenyl)-(4-pyrrolidin-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 119999420
[4-(3,5-dinitrobenzoyl)piperazin-1-yl]-(3,5-dinitrophenyl)methanone
CID 554389
[3-(aminomethyl)pyrrolidin-1-yl]-(3-chloro-5-methylphenyl)methanone
CID 81323048
(3,5-dinitrophenyl)-[4-[2-(4-methylphenyl)ethyl]piperidin-1-yl]methanone
CID 36608433
(3-bromo-5-nitrophenyl)-[3-(2-chloroethyl)pyrrolidin-1-yl]methanone
CID 114801387
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-4-methylphenyl)methanone
CID 63195172
(2-amino-3-chloro-5-nitrophenyl)-[4-(hydroxymethyl)piperidin-1-yl]methanone
CID 107199740
(3,5-dichlorophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 2970834
(3,5-dinitrophenyl)-(4-ethylpiperazin-1-yl)methanone
CID 159376289
(4-aminopiperidin-1-yl)-(4-nitrophenyl)methanone
CID 25219406

Frequently Asked Questions

What is the IUPAC name of [4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone?
The IUPAC name of [4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone (CID 81473722) is [4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone.
What is the SMILES notation for [4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone?
The canonical SMILES for [4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone is NCC1CCN(C(=O)c2cc(Cl)cc([N+](=O)[O-])c2)CC1.
What is the InChIKey of [4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone?
The InChIKey is VLELQCAATVSXHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16ClN3O3/c14-11-5-10(6-12(7-11)17(19)20)13(18)16-3-1-9(8-15)2-4-16/h5-7,9H,1-4,8,15H2.
What are the key properties of [4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone?
[4-(aminomethyl)piperidin-1-yl]-(3-chloro-5-nitrophenyl)methanone has a molecular weight of 297.74 g/mol, XLogP of 2.06, 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]-(3-chloro-5-nitrophenyl)methanone is sourced from PubChem (CID 81473722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).