N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine

C13H19BrN2O2 — CID 54913874

IUPACN-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-10(2)4-3-7-15-9-11-5-6-12(16(17)18)8-13(11)14/h5-6,8,10,15H,3-4,7,9H2,1-2H3
InChIKeyVEWVSOWGFPDRTC-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.88
Rot. Bonds7

About N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine

N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine (PubChem CID 54913874) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine.

Molecular Properties

Compound NameN-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
PubChem CID54913874
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC NameN-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine
SMILESCC(C)CCCNCc1ccc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H19BrN2O2/c1-10(2)4-3-7-15-9-11-5-6-12(16(17)18)8-13(11)14/h5-6,8,10,15H,3-4,7,9H2,1-2H3
InChIKeyVEWVSOWGFPDRTC-UHFFFAOYSA-N
XLogP3.88
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.21
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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]-4-methylsulfanylbutan-1-amine
CID 113487501
N-[(2-chloro-5-nitrophenyl)methyl]-5-methylhexan-1-amine
CID 115324584
N-[(2-bromo-4-nitrophenyl)methyl]-5,5,5-trifluoropentan-1-amine
CID 115518633
N-[(2-bromo-4-nitrophenyl)methyl]-2,3,3-trimethylbutan-1-amine
CID 83143763
N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 55085491
N-[(2-bromo-4-nitrophenyl)methyl]-2-methylprop-2-en-1-amine
CID 114616781
N-[(2-bromo-4-nitrophenyl)methyl]-2-pyrrolidin-1-ylethanamine
CID 55097567
N-[(2-bromo-4-nitrophenyl)methyl]-2-(3-methyl-1,2,4-oxadiazol-5-yl)ethanamine
CID 106417109
N-[(2-bromo-4-chlorophenyl)methyl]-5-methylhexan-1-amine
CID 115324662
3-bromo-N-(4-methylpentyl)-5-nitropyridin-2-amine
CID 79534609
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718

Frequently Asked Questions

What is the IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine?
The IUPAC name of N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine (CID 54913874) is N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine.
What is the SMILES notation for N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine?
The canonical SMILES for N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine is CC(C)CCCNCc1ccc([N+](=O)[O-])cc1Br.
What is the InChIKey of N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine?
The InChIKey is VEWVSOWGFPDRTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-10(2)4-3-7-15-9-11-5-6-12(16(17)18)8-13(11)14/h5-6,8,10,15H,3-4,7,9H2,1-2H3.
What are the key properties of N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine?
N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine has a molecular weight of 315.21 g/mol, XLogP of 3.88, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-bromo-4-nitrophenyl)methyl]-4-methylpentan-1-amine is sourced from PubChem (CID 54913874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).