[1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine

C13H18ClN3O2 — CID 115471870

IUPAC[1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
SMILESCC1CCCN(c2cc(Cl)ccc2[N+](=O)[O-])C1CN
InChIInChI=1S/C13H18ClN3O2/c1-9-3-2-6-16(13(9)8-15)12-7-10(14)4-5-11(12)17(18)19/h4-5,7,9,13H,2-3,6,8,15H2,1H3
InChIKeyXVOGUPBCCLUPBZ-UHFFFAOYSA-N
MW283.76 g/mol
LogP2.81
Rot. Bonds3

About [1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine

[1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine (PubChem CID 115471870) has the molecular formula C13H18ClN3O2 and a molecular weight of 283.76 g/mol. Its IUPAC name is [1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine.

Molecular Properties

Compound Name[1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
PubChem CID115471870
Molecular FormulaC13H18ClN3O2
Molecular Weight283.76 g/mol
Exact Mass283.11
IUPAC Name[1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
SMILESCC1CCCN(c2cc(Cl)ccc2[N+](=O)[O-])C1CN
InChIInChI=1S/C13H18ClN3O2/c1-9-3-2-6-16(13(9)8-15)12-7-10(14)4-5-11(12)17(18)19/h4-5,7,9,13H,2-3,6,8,15H2,1H3
InChIKeyXVOGUPBCCLUPBZ-UHFFFAOYSA-N
XLogP2.81
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.76
LogP ≤ 52.81
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-(5-chloro-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 115471938
ethyl 1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylate
CID 115472011
[1-(2,6-dichloro-4-nitrophenyl)-3-methylpiperidin-2-yl]methanamine
CID 106891806
1-(5-chloro-2-nitrophenyl)pyrrolidine-2-carboxylic acid
CID 113315902
2-[1-(5-chloro-2-nitrophenyl)piperidin-2-yl]-N-methylethanamine
CID 115471874
1-(5-chloro-2-nitrophenyl)-2-pyrrolidin-2-ylpiperidine
CID 115471846
1-(5-chloro-2-nitrophenyl)-4-methylpyrrolidin-3-amine
CID 103577570
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422384
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(5-methyl-2-nitrophenyl)methanone
CID 65462245
[3-methyl-1-(4-methyl-3-nitrophenyl)sulfonylpiperidin-2-yl]methanamine
CID 119984901
1-(4-chloro-2-nitrophenyl)-N,N-dimethylpyrrolidine-2-carboxamide
CID 134032255
[2-(aminomethyl)-3-methylpiperidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 119597126

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine?
The IUPAC name of [1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine (CID 115471870) is [1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine.
What is the SMILES notation for [1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine?
The canonical SMILES for [1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine is CC1CCCN(c2cc(Cl)ccc2[N+](=O)[O-])C1CN.
What is the InChIKey of [1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine?
The InChIKey is XVOGUPBCCLUPBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN3O2/c1-9-3-2-6-16(13(9)8-15)12-7-10(14)4-5-11(12)17(18)19/h4-5,7,9,13H,2-3,6,8,15H2,1H3.
What are the key properties of [1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine?
[1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine has a molecular weight of 283.76 g/mol, XLogP of 2.81, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(5-chloro-2-nitrophenyl)-3-methylpiperidin-2-yl]methanamine is sourced from PubChem (CID 115471870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).