3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine

C15H23BrN2O2 — CID 65342886

IUPAC3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
SMILESCCCNC(C)C(c1cc(Br)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C15H23BrN2O2/c1-5-8-17-11(4)15(10(2)3)13-9-12(16)6-7-14(13)18(19)20/h6-7,9-11,15,17H,5,8H2,1-4H3
InChIKeyGOHXOJHFFYIIRZ-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.49
Rot. Bonds7

About 3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine

3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine (PubChem CID 65342886) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine.

Molecular Properties

Compound Name3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
PubChem CID65342886
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
SMILESCCCNC(C)C(c1cc(Br)ccc1[N+](=O)[O-])C(C)C
InChIInChI=1S/C15H23BrN2O2/c1-5-8-17-11(4)15(10(2)3)13-9-12(16)6-7-14(13)18(19)20/h6-7,9-11,15,17H,5,8H2,1-4H3
InChIKeyGOHXOJHFFYIIRZ-UHFFFAOYSA-N
XLogP4.49
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.49
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

3-(5-fluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 63197864
3-(2-bromo-4-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 63197434
(E)-4-(4-bromo-2-nitrophenyl)-N-propylbut-3-en-2-amine
CID 103092672
3-(3,5-difluoro-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine
CID 115509960
3-(2-nitrophenyl)-N-propylpentan-2-amine
CID 63200441
3-(5-bromo-2-nitrophenyl)pentan-2-one
CID 65342230
3-(8-nitroquinolin-5-yl)-N-propylbutan-2-amine
CID 63199376
3-(2-nitrophenyl)sulfanyl-N-propylbutan-2-amine
CID 64612361
N'-(5-bromo-2-nitrophenyl)-N-propylethane-1,2-diamine
CID 65343415
N-[(4-bromo-2-nitrophenyl)methyl]-4-methylpent-1-yn-3-amine
CID 114202039
1-(6-bromo-3-nitroquinolin-4-yl)-N-propylpropan-2-amine
CID 63200316
3-(4-bromo-2-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine
CID 114382016

Frequently Asked Questions

What is the IUPAC name of 3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine?
The IUPAC name of 3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine (CID 65342886) is 3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine.
What is the SMILES notation for 3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine?
The canonical SMILES for 3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine is CCCNC(C)C(c1cc(Br)ccc1[N+](=O)[O-])C(C)C.
What is the InChIKey of 3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine?
The InChIKey is GOHXOJHFFYIIRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-5-8-17-11(4)15(10(2)3)13-9-12(16)6-7-14(13)18(19)20/h6-7,9-11,15,17H,5,8H2,1-4H3.
What are the key properties of 3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine?
3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine has a molecular weight of 343.27 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-bromo-2-nitrophenyl)-4-methyl-N-propylpentan-2-amine is sourced from PubChem (CID 65342886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).