1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine

C14H21N3O2 — CID 112630141

IUPAC1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(C(C)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H21N3O2/c1-10(15)13-7-8-16(9-13)11(2)12-3-5-14(6-4-12)17(18)19/h3-6,10-11,13H,7-9,15H2,1-2H3
InChIKeyOQZFMFSETLHLRG-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.32
Rot. Bonds4

About 1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine

1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine (PubChem CID 112630141) has the molecular formula C14H21N3O2 and a molecular weight of 263.34 g/mol. Its IUPAC name is 1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine.

Molecular Properties

Compound Name1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine
PubChem CID112630141
Molecular FormulaC14H21N3O2
Molecular Weight263.34 g/mol
Exact Mass263.16
IUPAC Name1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine
SMILESCC(N)C1CCN(C(C)c2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C14H21N3O2/c1-10(15)13-7-8-16(9-13)11(2)12-3-5-14(6-4-12)17(18)19/h3-6,10-11,13H,7-9,15H2,1-2H3
InChIKeyOQZFMFSETLHLRG-UHFFFAOYSA-N
XLogP2.32
TPSA72.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.32
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-methyl-1-[1-(4-nitrophenyl)ethyl]piperidin-4-amine
CID 79880151
2-[1-[1-(4-nitrophenyl)ethyl]azetidin-3-yl]propanoic acid
CID 116684661
N-[[1-[1-(4-nitrophenyl)ethyl]piperidin-4-yl]methyl]ethanamine
CID 80550986
N-methyl-1-[1-[1-(4-nitrophenyl)ethyl]piperidin-3-yl]methanamine
CID 61205255
4-[1-[4-(1-aminoethyl)piperidin-1-yl]ethyl]benzonitrile
CID 63596877
1-[1-[1-(3,5-difluorophenyl)ethyl]pyrrolidin-3-yl]ethanamine
CID 103975691
4-[1-(4-nitrophenyl)ethyl]morpholine
CID 13398803
1-[1-[1-(4-methylsulfonylphenyl)ethyl]piperidin-4-yl]ethanamine
CID 63595825
1-[(1R)-1-(4-nitrophenyl)ethyl]piperazine;dihydrochloride
CID 171285206
1-[1-[(2-chloro-4-nitrophenyl)methyl]pyrrolidin-3-yl]ethanamine
CID 103976475
1-[1-(4-nitrophenyl)sulfonylpiperidin-3-yl]ethanamine;hydrochloride
CID 86813045
3-ethyl-1-[1-(3-nitrophenyl)ethyl]piperidin-4-amine
CID 81456943

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine?
The IUPAC name of 1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine (CID 112630141) is 1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine.
What is the SMILES notation for 1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine?
The canonical SMILES for 1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine is CC(N)C1CCN(C(C)c2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine?
The InChIKey is OQZFMFSETLHLRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O2/c1-10(15)13-7-8-16(9-13)11(2)12-3-5-14(6-4-12)17(18)19/h3-6,10-11,13H,7-9,15H2,1-2H3.
What are the key properties of 1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine?
1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine has a molecular weight of 263.34 g/mol, XLogP of 2.32, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1-(4-nitrophenyl)ethyl]pyrrolidin-3-yl]ethanamine is sourced from PubChem (CID 112630141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).