1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine

C26H40N6O2 — CID 159183321

IUPAC1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(N)cc2)CC1.CN(C)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H19N3O2.C13H21N3/c1-14(2)11-7-9-15(10-8-11)12-3-5-13(6-4-12)16(17)18;1-15(2)12-7-9-16(10-8-12)13-5-3-11(14)4-6-13/h3-6,11H,7-10H2,1-2H3;3-6,12H,7-10,14H2,1-2H3
InChIKeyKNEDYBPCBQPLPY-UHFFFAOYSA-N
MW468.65 g/mol
LogP3.92
Rot. Bonds5

About 1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine

1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine (PubChem CID 159183321) has the molecular formula C26H40N6O2 and a molecular weight of 468.65 g/mol. Its IUPAC name is 1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine.

Molecular Properties

Compound Name1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine
PubChem CID159183321
Molecular FormulaC26H40N6O2
Molecular Weight468.65 g/mol
Exact Mass468.32
IUPAC Name1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine
SMILESCN(C)C1CCN(c2ccc(N)cc2)CC1.CN(C)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1
InChIInChI=1S/C13H19N3O2.C13H21N3/c1-14(2)11-7-9-15(10-8-11)12-3-5-13(6-4-12)16(17)18;1-15(2)12-7-9-16(10-8-12)13-5-3-11(14)4-6-13/h3-6,11H,7-10H2,1-2H3;3-6,12H,7-10,14H2,1-2H3
InChIKeyKNEDYBPCBQPLPY-UHFFFAOYSA-N
XLogP3.92
TPSA82.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.65
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine
CID 10889414
1-methyl-4-(4-nitrophenyl)piperazine;4-(4-methylpiperazin-1-yl)aniline
CID 69123468
N-methyl-1-(4-nitrophenyl)-N-[(4-nitrophenyl)methyl]piperidin-4-amine
CID 19784343
1-(4-nitrophenyl)piperidin-4-amine
CID 12050747
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
4-(3-methylimidazol-4-yl)-1-(4-nitrophenyl)piperidine;4-[4-(3-methylimidazol-4-yl)piperidin-1-yl]aniline
CID 162068266
N-[(3R)-1-(4-aminophenyl)pyrrolidin-3-yl]-N-[2-(diethylamino)ethyl]acetamide;N-[2-(diethylamino)ethyl]-N-[(3R)-1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 158085053
N-methyl-N-[1-(4-nitrophenyl)pyrrolidin-3-yl]acetamide
CID 21105631
N-methyl-4-nitro-N-[[1-(4-nitrophenyl)piperidin-4-yl]methyl]aniline
CID 144902442
1-(4-amino-3-methoxyphenyl)-N,N-dimethylpiperidin-4-amine;1-(3-methoxy-4-nitrophenyl)-N,N-dimethylpiperidin-4-amine
CID 161181204
methanamine;4-nitroaniline
CID 22708932
1-(4-methylphenyl)-4-(4-nitrophenyl)piperazine
CID 12668784

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine?
The IUPAC name of 1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine (CID 159183321) is 1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine.
What is the SMILES notation for 1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine?
The canonical SMILES for 1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine is CN(C)C1CCN(c2ccc(N)cc2)CC1.CN(C)C1CCN(c2ccc([N+](=O)[O-])cc2)CC1.
What is the InChIKey of 1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine?
The InChIKey is KNEDYBPCBQPLPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.C13H21N3/c1-14(2)11-7-9-15(10-8-11)12-3-5-13(6-4-12)16(17)18;1-15(2)12-7-9-16(10-8-12)13-5-3-11(14)4-6-13/h3-6,11H,7-10H2,1-2H3;3-6,12H,7-10,14H2,1-2H3.
What are the key properties of 1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine?
1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine has a molecular weight of 468.65 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminophenyl)-N,N-dimethylpiperidin-4-amine;N,N-dimethyl-1-(4-nitrophenyl)piperidin-4-amine is sourced from PubChem (CID 159183321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).