1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine

C15H22ClN3O2 — CID 103992089

IUPAC1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
SMILESCN1CCC(C)(CNCc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C15H22ClN3O2/c1-15(5-7-18(2)8-6-15)11-17-10-12-9-13(19(20)21)3-4-14(12)16/h3-4,9,17H,5-8,10-11H2,1-2H3
InChIKeyUWRCMNBNFFVRBG-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.07
Rot. Bonds5

About 1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine

1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine (PubChem CID 103992089) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
PubChem CID103992089
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
SMILESCN1CCC(C)(CNCc2cc([N+](=O)[O-])ccc2Cl)CC1
InChIInChI=1S/C15H22ClN3O2/c1-15(5-7-18(2)8-6-15)11-17-10-12-9-13(19(20)21)3-4-14(12)16/h3-4,9,17H,5-8,10-11H2,1-2H3
InChIKeyUWRCMNBNFFVRBG-UHFFFAOYSA-N
XLogP3.07
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.81
LogP ≤ 53.07
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-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
CID 107163551
N-[(2-chloro-4-nitrophenyl)methyl]-4-methylpiperazin-1-amine
CID 83021576
N-[(2-chloro-5-nitrophenyl)methyl]propan-1-amine
CID 43462195
1-[(2-chloro-5-nitrophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122006104
1-N-[(1,4-dimethylpiperidin-4-yl)methyl]-4-nitrobenzene-1,2-diamine
CID 107163006
1-N-[(2-chloro-5-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 43462316
N-[(2-chloro-5-nitrophenyl)methyl]-4-methyloxan-4-amine
CID 115758109
1-[(2-chloro-5-nitrophenyl)methyl]-4-methyl-1,4-diazepane
CID 2838717
1-[(2-chloro-5-nitrophenyl)methylamino]-3-methylbutan-2-ol
CID 111421866
1-(5-chloro-2-nitrophenyl)-N-[(1-methylcyclobutyl)methyl]methanamine
CID 103735815
3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 107164334
N-[(2-chloro-5-nitrophenyl)methyl]-2-(4-methyl-1,2,4-triazol-3-yl)ethanamine
CID 63332347

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine (CID 103992089) is 1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine is CN1CCC(C)(CNCc2cc([N+](=O)[O-])ccc2Cl)CC1.
What is the InChIKey of 1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine?
The InChIKey is UWRCMNBNFFVRBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-15(5-7-18(2)8-6-15)11-17-10-12-9-13(19(20)21)3-4-14(12)16/h3-4,9,17H,5-8,10-11H2,1-2H3.
What are the key properties of 1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine?
1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine has a molecular weight of 311.81 g/mol, XLogP of 3.07, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine is sourced from PubChem (CID 103992089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).