1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine

C13H13ClN4O2 — CID 62845547

IUPAC1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
SMILESCc1cnc(CNCc2ccc(Cl)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H13ClN4O2/c1-9-5-17-12(8-16-9)7-15-6-10-2-3-11(14)4-13(10)18(19)20/h2-5,8,15H,6-7H2,1H3
InChIKeyTWWGVZDEVREVAH-UHFFFAOYSA-N
MW292.73 g/mol
LogP2.64
Rot. Bonds5

About 1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine

1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine (PubChem CID 62845547) has the molecular formula C13H13ClN4O2 and a molecular weight of 292.73 g/mol. Its IUPAC name is 1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
PubChem CID62845547
Molecular FormulaC13H13ClN4O2
Molecular Weight292.73 g/mol
Exact Mass292.07
IUPAC Name1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
SMILESCc1cnc(CNCc2ccc(Cl)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C13H13ClN4O2/c1-9-5-17-12(8-16-9)7-15-6-10-2-3-11(14)4-13(10)18(19)20/h2-5,8,15H,6-7H2,1H3
InChIKeyTWWGVZDEVREVAH-UHFFFAOYSA-N
XLogP2.64
TPSA80.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.73
LogP ≤ 52.64
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

1-(5-chloro-2-fluorophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine
CID 114842312
N-[(4-chloro-2-nitrophenyl)methyl]-1-pyridin-4-ylmethanamine
CID 55036935
N-[(4-chloro-2-nitrophenyl)methyl]-1-(2-methoxy-3-pyridinyl)methanamine
CID 62102245
1-(4-chloro-2-nitrophenyl)-N-(furan-2-ylmethyl)methanamine
CID 62100746
N-[(4-chloro-2-nitrophenyl)methyl]-3-methyl-2-propan-2-ylbutan-1-amine
CID 102905224
N-[(4-chloro-2-nitrophenyl)methyl]-2-propan-2-yloxyethanamine
CID 104760058
N-[(4-chloro-2-nitrophenyl)methyl]-2,2-dimethylbutan-1-amine
CID 103461195
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
4-methyl-N-[(5-methylpyrazin-2-yl)methyl]-2-nitroaniline
CID 62845590
1-N-[(4-chloro-2-nitrophenyl)methyl]-2-N,2-N,2-trimethylpropane-1,2-diamine
CID 62101769
N-[[1-[(4-chloro-2-nitrophenyl)methyl]imidazol-4-yl]methyl]propan-1-amine
CID 106719100
N-[(4-chloro-2-nitrophenyl)methyl]-2-(1-methylpyrazol-3-yl)ethanamine
CID 106104717

Frequently Asked Questions

What is the IUPAC name of 1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine?
The IUPAC name of 1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine (CID 62845547) is 1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine.
What is the SMILES notation for 1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine?
The canonical SMILES for 1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine is Cc1cnc(CNCc2ccc(Cl)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine?
The InChIKey is TWWGVZDEVREVAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClN4O2/c1-9-5-17-12(8-16-9)7-15-6-10-2-3-11(14)4-13(10)18(19)20/h2-5,8,15H,6-7H2,1H3.
What are the key properties of 1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine?
1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine has a molecular weight of 292.73 g/mol, XLogP of 2.64, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-2-nitrophenyl)-N-[(5-methylpyrazin-2-yl)methyl]methanamine is sourced from PubChem (CID 62845547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).