N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine

C13H19BrN2O2 — CID 103350563

IUPACN-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
SMILESCC(C)CC(C)NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O2/c1-9(2)4-10(3)15-8-11-5-12(14)7-13(6-11)16(17)18/h5-7,9-10,15H,4,8H2,1-3H3
InChIKeyJLHQFZDDUVFMGR-UHFFFAOYSA-N
MW315.21 g/mol
LogP3.88
Rot. Bonds6

About N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine

N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine (PubChem CID 103350563) has the molecular formula C13H19BrN2O2 and a molecular weight of 315.21 g/mol. Its IUPAC name is N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine.

Molecular Properties

Compound NameN-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
PubChem CID103350563
Molecular FormulaC13H19BrN2O2
Molecular Weight315.21 g/mol
Exact Mass314.06
IUPAC NameN-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine
SMILESCC(C)CC(C)NCc1cc(Br)cc([N+](=O)[O-])c1
InChIInChI=1S/C13H19BrN2O2/c1-9(2)4-10(3)15-8-11-5-12(14)7-13(6-11)16(17)18/h5-7,9-10,15H,4,8H2,1-3H3
InChIKeyJLHQFZDDUVFMGR-UHFFFAOYSA-N
XLogP3.88
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclopropylpropan-2-amine
CID 103350820
N-[(3-bromo-5-nitrophenyl)methyl]-4-ethylsulfanylbutan-2-amine
CID 103351098
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-phenylethanamine
CID 103350814
4-[(3-bromo-5-nitrophenyl)methylamino]butan-2-ol
CID 103350848
N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-4-ylethanamine
CID 103350576
3-[(3-bromo-5-nitrophenyl)methylamino]-2-methylsulfanylbutan-1-ol
CID 106160784
N-[(3-bromo-5-nitrophenyl)methyl]-1-cyclohexylethanamine
CID 103350758
(1R)-N-[(3-bromo-5-nitrophenyl)methyl]-1-pyridin-2-ylethanamine
CID 103350968
N-[(3-bromo-5-nitrophenyl)methyl]-1-(3-fluorophenyl)ethanamine
CID 103350684
N-[(3-bromo-5-nitrophenyl)methyl]-1-(5-methyl-1,3-oxazol-2-yl)ethanamine
CID 106388221
N-[(3-bromo-5-nitrophenyl)methyl]-1-(2,4-dimethyl-1,3-thiazol-5-yl)ethanamine
CID 103350635
N-[(3-bromo-5-nitrophenyl)methyl]-1-thiophen-2-ylpropan-1-amine
CID 103350686

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine?
The IUPAC name of N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine (CID 103350563) is N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine.
What is the SMILES notation for N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine?
The canonical SMILES for N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine is CC(C)CC(C)NCc1cc(Br)cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine?
The InChIKey is JLHQFZDDUVFMGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19BrN2O2/c1-9(2)4-10(3)15-8-11-5-12(14)7-13(6-11)16(17)18/h5-7,9-10,15H,4,8H2,1-3H3.
What are the key properties of N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine?
N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine has a molecular weight of 315.21 g/mol, XLogP of 3.88, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromo-5-nitrophenyl)methyl]-4-methylpentan-2-amine is sourced from PubChem (CID 103350563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).