N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine

C16H25N3O2 — CID 59597809

IUPACN,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
SMILESCc1cc([N+](=O)[O-])ccc1N1CCC(CCN(C)C)CC1
InChIInChI=1S/C16H25N3O2/c1-13-12-15(19(20)21)4-5-16(13)18-10-7-14(8-11-18)6-9-17(2)3/h4-5,12,14H,6-11H2,1-3H3
InChIKeySECFIZFRBPCZIQ-UHFFFAOYSA-N
MW291.39 g/mol
LogP3.07
Rot. Bonds5

About N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine

N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine (PubChem CID 59597809) has the molecular formula C16H25N3O2 and a molecular weight of 291.39 g/mol. Its IUPAC name is N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine.

Molecular Properties

Compound NameN,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
PubChem CID59597809
Molecular FormulaC16H25N3O2
Molecular Weight291.39 g/mol
Exact Mass291.19
IUPAC NameN,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine
SMILESCc1cc([N+](=O)[O-])ccc1N1CCC(CCN(C)C)CC1
InChIInChI=1S/C16H25N3O2/c1-13-12-15(19(20)21)4-5-16(13)18-10-7-14(8-11-18)6-9-17(2)3/h4-5,12,14H,6-11H2,1-3H3
InChIKeySECFIZFRBPCZIQ-UHFFFAOYSA-N
XLogP3.07
TPSA49.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-methyl-N-[[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]methyl]propan-1-amine
CID 133341267
2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 113248015
N,N-dimethyl-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-amine
CID 133328070
N,N-dimethyl-2-[1-(5-nitro-2-pyridinyl)piperidin-4-yl]ethanamine
CID 59598057
4-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]thiomorpholine
CID 141372815
(3R)-1-(2-methyl-4-nitrophenyl)pyrrolidin-3-ol
CID 58851852
1-tert-butyl-4-(2-methyl-4-nitrophenyl)piperazine
CID 70571438
1-(2-methyl-5-nitrophenyl)piperidin-4-amine
CID 62589225
4-(2-methoxyethoxy)-1-(2-methyl-4-nitrophenyl)piperidine
CID 133448476
N-[4-[4-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-3-methylphenyl]-3-oxobutyl]-4-methoxy-N,2,6-trimethylbenzenesulfonamide;N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine;N,N-dimethyl-2-piperidin-4-ylethanamine;1-fluoro-2-methyl-4-nitrobenzene;hydrochloride
CID 159745291
1-[2-[4-(hydroxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 62873398
5-nitro-2-(4-propylazepan-1-yl)benzonitrile
CID 78985773

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine?
The IUPAC name of N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine (CID 59597809) is N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine.
What is the SMILES notation for N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine?
The canonical SMILES for N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine is Cc1cc([N+](=O)[O-])ccc1N1CCC(CCN(C)C)CC1.
What is the InChIKey of N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine?
The InChIKey is SECFIZFRBPCZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O2/c1-13-12-15(19(20)21)4-5-16(13)18-10-7-14(8-11-18)6-9-17(2)3/h4-5,12,14H,6-11H2,1-3H3.
What are the key properties of N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine?
N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine has a molecular weight of 291.39 g/mol, XLogP of 3.07, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[1-(2-methyl-4-nitrophenyl)piperidin-4-yl]ethanamine is sourced from PubChem (CID 59597809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).