N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine

C15H23N3O2 — CID 79708382

IUPACN-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)CC1CCNCC1
InChIInChI=1S/C15H23N3O2/c1-12(14-4-3-5-15(10-14)18(19)20)17(2)11-13-6-8-16-9-7-13/h3-5,10,12-13,16H,6-9,11H2,1-2H3
InChIKeyOVHTYWUJQBDSPP-UHFFFAOYSA-N
MW277.37 g/mol
LogP2.59
Rot. Bonds5

About N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine

N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine (PubChem CID 79708382) has the molecular formula C15H23N3O2 and a molecular weight of 277.37 g/mol. Its IUPAC name is N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine.

Molecular Properties

Compound NameN-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
PubChem CID79708382
Molecular FormulaC15H23N3O2
Molecular Weight277.37 g/mol
Exact Mass277.18
IUPAC NameN-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine
SMILESCC(c1cccc([N+](=O)[O-])c1)N(C)CC1CCNCC1
InChIInChI=1S/C15H23N3O2/c1-12(14-4-3-5-15(10-14)18(19)20)17(2)11-13-6-8-16-9-7-13/h3-5,10,12-13,16H,6-9,11H2,1-2H3
InChIKeyOVHTYWUJQBDSPP-UHFFFAOYSA-N
XLogP2.59
TPSA58.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.37
LogP ≤ 52.59
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

N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)propan-1-amine
CID 79698576
1-N,4-N-dimethyl-4-N-[1-(3-nitrophenyl)ethyl]cyclohexane-1,4-diamine
CID 79117559
N-ethyl-N-[1-(3-nitrophenyl)ethyl]azetidin-3-amine
CID 66182931
N'-methyl-N'-[1-(3-nitrophenyl)ethyl]propane-1,3-diamine
CID 81493189
N-cyclopropyl-3-nitro-N-(piperidin-4-ylmethyl)aniline
CID 79705735
(R)-(3-nitrophenyl)-piperidin-4-ylmethanamine
CID 171314060
4-[1-[methyl(piperidin-4-ylmethyl)amino]ethyl]benzenesulfonamide;hydrochloride
CID 119929715
3-[methyl-[(1S)-1-(3-nitrophenyl)ethyl]amino]propanoic acid
CID 124545248
N-methyl-1-phenyl-N-(pyrrolidin-3-ylmethyl)ethanamine
CID 23292007
N-methyl-1-(4-methylsulfinylphenyl)-N-(piperidin-4-ylmethyl)ethanamine
CID 119932369
2-(azetidin-3-yl)-N-methyl-N-[1-(3-nitrophenyl)ethyl]propanamide
CID 116678603
(1S)-N-methyl-1-(3-nitrophenyl)-N-(1H-1,2,4-triazol-5-ylmethyl)ethanamine
CID 95785853

Frequently Asked Questions

What is the IUPAC name of N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine?
The IUPAC name of N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine (CID 79708382) is N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine.
What is the SMILES notation for N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine?
The canonical SMILES for N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine is CC(c1cccc([N+](=O)[O-])c1)N(C)CC1CCNCC1.
What is the InChIKey of N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine?
The InChIKey is OVHTYWUJQBDSPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N3O2/c1-12(14-4-3-5-15(10-14)18(19)20)17(2)11-13-6-8-16-9-7-13/h3-5,10,12-13,16H,6-9,11H2,1-2H3.
What are the key properties of N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine?
N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine has a molecular weight of 277.37 g/mol, XLogP of 2.59, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-1-(3-nitrophenyl)-N-(piperidin-4-ylmethyl)ethanamine is sourced from PubChem (CID 79708382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).