4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine

C14H21N3O2 — CID 103575508

IUPAC4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine
SMILESCc1ccc(C(C)N2CC(C)C(N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-9-4-5-12(6-14(9)17(18)19)11(3)16-7-10(2)13(15)8-16/h4-6,10-11,13H,7-8,15H2,1-3H3
InChIKeyFCLHBUFIWIQDPA-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.24
Rot. Bonds3

About 4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine

4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine (PubChem CID 103575508) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine.

Molecular Properties

Compound Name4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine
PubChem CID103575508
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine
SMILESCc1ccc(C(C)N2CC(C)C(N)C2)cc1[N+](=O)[O-]
InChIInChI=1S/C14H21N3O2/c1-9-4-5-12(6-14(9)17(18)19)11(3)16-7-10(2)13(15)8-16/h4-6,10-11,13H,7-8,15H2,1-3H3
InChIKeyFCLHBUFIWIQDPA-UHFFFAOYSA-N
XLogP2.24
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.24
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

3,5-dimethyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]piperazine
CID 63863675
4-methyl-1-[1-(4-methylphenyl)ethyl]pyrrolidin-3-amine
CID 103575368
4-[1-(4-methyl-3-nitrophenyl)ethyl]morpholine-2-carboxylic acid
CID 65067117
3-methyl-1-[1-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 79880151
1-[1-(3-bromophenyl)ethyl]-4-methylpyrrolidin-3-amine
CID 103575101
CID 158735382
CID 158735382
4-(difluoromethyl)-1-methyl-2-nitrobenzene
CID 90322221
(S)-cyclopropyl-(4-methyl-3-nitrophenyl)methanamine;hydrochloride
CID 171226525
3-hydroxy-2-methyl-3-(4-methyl-3-nitrophenyl)propanoic acid
CID 91648737
1-cyclopropyl-N-[1-(4-methyl-3-nitrophenyl)ethyl]ethanamine
CID 43533210
(1R)-2,2,2-trifluoro-1-(4-methyl-3-nitrophenyl)ethanamine
CID 66510281
1-(4-methyl-3-nitrophenyl)-N-[(2-methylpropan-2-yl)oxy]ethanamine
CID 82719569

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine?
The IUPAC name of 4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine (CID 103575508) is 4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine.
What is the SMILES notation for 4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine?
The canonical SMILES for 4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine is Cc1ccc(C(C)N2CC(C)C(N)C2)cc1[N+](=O)[O-].
What is the InChIKey of 4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine?
The InChIKey is FCLHBUFIWIQDPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-9-4-5-12(6-14(9)17(18)19)11(3)16-7-10(2)13(15)8-16/h4-6,10-11,13H,7-8,15H2,1-3H3.
What are the key properties of 4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine?
4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine has a molecular weight of 263.34 g/mol, XLogP of 2.24, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-[1-(4-methyl-3-nitrophenyl)ethyl]pyrrolidin-3-amine is sourced from PubChem (CID 103575508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).