N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

C13H15BrN4O2 — CID 80688833

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2ccc([N+](=O)[O-])cc2Br)cn1
InChIInChI=1S/C13H15BrN4O2/c1-17-9-10(7-16-17)4-5-15-8-11-2-3-12(18(19)20)6-13(11)14/h2-3,6-7,9,15H,4-5,8H2,1H3
InChIKeyIHBSCROEJBPNPN-UHFFFAOYSA-N
MW339.19 g/mol
LogP2.42
Rot. Bonds6

About N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine

N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (PubChem CID 80688833) has the molecular formula C13H15BrN4O2 and a molecular weight of 339.19 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
PubChem CID80688833
Molecular FormulaC13H15BrN4O2
Molecular Weight339.19 g/mol
Exact Mass338.04
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine
SMILESCn1cc(CCNCc2ccc([N+](=O)[O-])cc2Br)cn1
InChIInChI=1S/C13H15BrN4O2/c1-17-9-10(7-16-17)4-5-15-8-11-2-3-12(18(19)20)6-13(11)14/h2-3,6-7,9,15H,4-5,8H2,1H3
InChIKeyIHBSCROEJBPNPN-UHFFFAOYSA-N
XLogP2.42
TPSA72.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567
N-[2-(1-methylpyrazol-4-yl)ethyl]-2,4-dinitroaniline
CID 112729353
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpiperidin-4-yl)ethanamine
CID 114515438
N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417109
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
CID 54913874
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylsulfanylbutan-1-amine
CID 113487501
4-[2-[2-(bromomethyl)-4-nitrophenoxy]ethyl]-1-methylpyrazole
CID 103003752
2,6-difluoro-N-[2-(1-methylpyrazol-4-yl)ethyl]-4-nitroaniline
CID 103828468
4-bromo-N-[2-(1-methylpyrazol-4-yl)ethyl]-2-nitroaniline
CID 78918460
3-chloro-4-[[2-(1-methylpyrazol-4-yl)ethylamino]methyl]benzamide
CID 102664788
2-fluoro-N-[(1-methylpyrazol-4-yl)methyl]-4-nitroaniline
CID 47364369

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine (CID 80688833) is N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is Cn1cc(CCNCc2ccc([N+](=O)[O-])cc2Br)cn1.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
The InChIKey is IHBSCROEJBPNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15BrN4O2/c1-17-9-10(7-16-17)4-5-15-8-11-2-3-12(18(19)20)6-13(11)14/h2-3,6-7,9,15H,4-5,8H2,1H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine?
N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine has a molecular weight of 339.19 g/mol, XLogP of 2.42, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-2-(1-methylpyrazol-4-yl)ethanamine is sourced from PubChem (CID 80688833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).