1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine

C15H22ClN3O2 — CID 107163551

IUPAC1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
SMILESCN1CCC(C)(CNCc2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22ClN3O2/c1-15(6-8-18(2)9-7-15)11-17-10-12-13(16)4-3-5-14(12)19(20)21/h3-5,17H,6-11H2,1-2H3
InChIKeyCEPCTOYTLCVQCL-UHFFFAOYSA-N
MW311.81 g/mol
LogP3.07
Rot. Bonds5

About 1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine

1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine (PubChem CID 107163551) has the molecular formula C15H22ClN3O2 and a molecular weight of 311.81 g/mol. Its IUPAC name is 1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
PubChem CID107163551
Molecular FormulaC15H22ClN3O2
Molecular Weight311.81 g/mol
Exact Mass311.14
IUPAC Name1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
SMILESCN1CCC(C)(CNCc2c(Cl)cccc2[N+](=O)[O-])CC1
InChIInChI=1S/C15H22ClN3O2/c1-15(6-8-18(2)9-7-15)11-17-10-12-13(16)4-3-5-14(12)19(20)21/h3-5,17H,6-11H2,1-2H3
InChIKeyCEPCTOYTLCVQCL-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-[(2-methylthiolan-2-yl)methyl]methanamine
CID 80722454
[1-[[(2-chloro-6-nitrophenyl)methylamino]methyl]cyclopropyl]methanol
CID 113313226
1-[[(2-chloro-6-nitrophenyl)methylamino]methyl]cyclopentan-1-ol
CID 65111747
1-(2-chloro-5-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
CID 103992089
N-[(2-chloro-6-nitrophenyl)methyl]ethanamine
CID 63745777
3-chloro-N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 107164334
N-[(2-chloro-6-nitrophenyl)methyl]-1-(2,2,3,3-tetramethylcyclopropyl)methanamine
CID 79357939
N-[(1,4-dimethylpiperidin-4-yl)methyl]-2-nitroaniline
CID 103989902
1-(2,6-difluorophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine
CID 103991997
N-[(2-chloro-6-nitrophenyl)methyl]-2,2-dimethylpropan-1-amine
CID 63747503
N-[(2-chloro-6-nitrophenyl)methyl]-2,2,3,3-tetramethylcyclopropan-1-amine
CID 79358443
N-[(2-chloro-6-nitrophenyl)methyl]-1-(4-methylphenyl)methanamine
CID 63746803

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine?
The IUPAC name of 1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine (CID 107163551) is 1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine.
What is the SMILES notation for 1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine?
The canonical SMILES for 1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine is CN1CCC(C)(CNCc2c(Cl)cccc2[N+](=O)[O-])CC1.
What is the InChIKey of 1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine?
The InChIKey is CEPCTOYTLCVQCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O2/c1-15(6-8-18(2)9-7-15)11-17-10-12-13(16)4-3-5-14(12)19(20)21/h3-5,17H,6-11H2,1-2H3.
What are the key properties of 1-(2-chloro-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine?
1-(2-chloro-6-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-6-nitrophenyl)-N-[(1,4-dimethylpiperidin-4-yl)methyl]methanamine is sourced from PubChem (CID 107163551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).