N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine

C15H20N4O2 — CID 103186488

IUPACN-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(Cc2ncc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C15H20N4O2/c1-4-16-8-13-5-6-18(9-13)10-14-12(3)15(19(20)21)11(2)7-17-14/h5-7,9,16H,4,8,10H2,1-3H3
InChIKeyGZUCHICLDYIYHH-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.57
Rot. Bonds6

About N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine

N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine (PubChem CID 103186488) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine.

Molecular Properties

Compound NameN-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine
PubChem CID103186488
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC NameN-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine
SMILESCCNCc1ccn(Cc2ncc(C)c([N+](=O)[O-])c2C)c1
InChIInChI=1S/C15H20N4O2/c1-4-16-8-13-5-6-18(9-13)10-14-12(3)15(19(20)21)11(2)7-17-14/h5-7,9,16H,4,8,10H2,1-3H3
InChIKeyGZUCHICLDYIYHH-UHFFFAOYSA-N
XLogP2.57
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,5-dimethylpyrrol-1-amine
CID 103185755
1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]triazol-4-yl]-N-methylmethanamine
CID 103183039
N-[[1-[(5-fluoro-2-nitrophenyl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66405526
3-bromo-1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyridin-2-one
CID 103182088
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-1-(5-ethylthiophen-2-yl)methanamine
CID 106010877
1-[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]imidazol-4-yl]propan-2-amine
CID 106721221
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-2,6-dimethylaniline
CID 103185644
1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]azetidin-3-amine
CID 103186311
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-N',N'-diethylethane-1,2-diamine
CID 103185437
2-[[4-(1-chloropropyl)pyrazol-1-yl]methyl]-3,5-dimethyl-4-nitropyridine
CID 103183871
N-[[1-[(1-methylpyrazol-4-yl)methyl]pyrrol-3-yl]methyl]ethanamine
CID 66404294
N-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]-3-methylpentan-2-amine
CID 103185579

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine?
The IUPAC name of N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine (CID 103186488) is N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine.
What is the SMILES notation for N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine?
The canonical SMILES for N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine is CCNCc1ccn(Cc2ncc(C)c([N+](=O)[O-])c2C)c1.
What is the InChIKey of N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine?
The InChIKey is GZUCHICLDYIYHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-4-16-8-13-5-6-18(9-13)10-14-12(3)15(19(20)21)11(2)7-17-14/h5-7,9,16H,4,8,10H2,1-3H3.
What are the key properties of N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine?
N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine has a molecular weight of 288.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(3,5-dimethyl-4-nitro-2-pyridinyl)methyl]pyrrol-3-yl]methyl]ethanamine is sourced from PubChem (CID 103186488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).