N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine

C12H16ClN3O2 — CID 70315784

IUPACN-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine
SMILESCc1cc([N+](=O)[O-])c(NC2CCNCC2)cc1Cl
InChIInChI=1S/C12H16ClN3O2/c1-8-6-12(16(17)18)11(7-10(8)13)15-9-2-4-14-5-3-9/h6-7,9,14-15H,2-5H2,1H3
InChIKeyPFOGHSJGSYCTKS-UHFFFAOYSA-N
MW269.73 g/mol
LogP2.72
Rot. Bonds3

About N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine

N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine (PubChem CID 70315784) has the molecular formula C12H16ClN3O2 and a molecular weight of 269.73 g/mol. Its IUPAC name is N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound NameN-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine
PubChem CID70315784
Molecular FormulaC12H16ClN3O2
Molecular Weight269.73 g/mol
Exact Mass269.09
IUPAC NameN-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine
SMILESCc1cc([N+](=O)[O-])c(NC2CCNCC2)cc1Cl
InChIInChI=1S/C12H16ClN3O2/c1-8-6-12(16(17)18)11(7-10(8)13)15-9-2-4-14-5-3-9/h6-7,9,14-15H,2-5H2,1H3
InChIKeyPFOGHSJGSYCTKS-UHFFFAOYSA-N
XLogP2.72
TPSA67.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.73
LogP ≤ 52.72
H-Bond Donors ≤ 52
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-(5-chloro-2-methyl-4-nitrophenyl)cyclooctanamine
CID 115555651
N-(6-nitro-2,3-dihydro-1,4-benzodioxin-7-yl)piperidin-4-amine
CID 43607803
5-chloro-N-(4,4-dimethylcyclohexyl)-2-methyl-4-nitroaniline
CID 115555935
N-(2-chloro-4-nitrophenyl)piperidin-4-amine
CID 43345822
N-(2-methyl-3-nitrophenyl)piperidin-4-amine
CID 61016357
2-methylpropyl 4-(5-chloro-4-methyl-2-nitroanilino)piperidine-1-carboxylate
CID 69128152
3-nitro-4-(piperidin-4-ylamino)benzoic acid
CID 22120364
4-(5-chloro-2-methyl-4-nitroanilino)cyclohexane-1-carboxylic acid
CID 115555381
N-(5-chloro-4-methyl-2-nitrophenyl)formamide
CID 168653069
5-chloro-N-ethyl-4-methyl-2-nitroaniline
CID 174646786
N,N-dimethyl-3-nitro-4-(piperidin-4-ylamino)benzamide
CID 82993215
N-(4-fluoro-2-nitrophenyl)azepan-4-amine
CID 103981106

Frequently Asked Questions

What is the IUPAC name of N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine?
The IUPAC name of N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine (CID 70315784) is N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine?
The canonical SMILES for N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine is Cc1cc([N+](=O)[O-])c(NC2CCNCC2)cc1Cl.
What is the InChIKey of N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine?
The InChIKey is PFOGHSJGSYCTKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN3O2/c1-8-6-12(16(17)18)11(7-10(8)13)15-9-2-4-14-5-3-9/h6-7,9,14-15H,2-5H2,1H3.
What are the key properties of N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine?
N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine has a molecular weight of 269.73 g/mol, XLogP of 2.72, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5-chloro-4-methyl-2-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 70315784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).