3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine

C15H21BrN2O2 — CID 63354973

IUPAC3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine
SMILESCCCNC(CCc1ccc([N+](=O)[O-])cc1Br)C1CC1
InChIInChI=1S/C15H21BrN2O2/c1-2-9-17-15(12-3-4-12)8-6-11-5-7-13(18(19)20)10-14(11)16/h5,7,10,12,15,17H,2-4,6,8-9H2,1H3
InChIKeyNQGRMMLPBVIYBS-UHFFFAOYSA-N
MW341.25 g/mol
LogP4.07
Rot. Bonds8

About 3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine

3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine (PubChem CID 63354973) has the molecular formula C15H21BrN2O2 and a molecular weight of 341.25 g/mol. Its IUPAC name is 3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine.

Molecular Properties

Compound Name3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine
PubChem CID63354973
Molecular FormulaC15H21BrN2O2
Molecular Weight341.25 g/mol
Exact Mass340.08
IUPAC Name3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine
SMILESCCCNC(CCc1ccc([N+](=O)[O-])cc1Br)C1CC1
InChIInChI=1S/C15H21BrN2O2/c1-2-9-17-15(12-3-4-12)8-6-11-5-7-13(18(19)20)10-14(11)16/h5,7,10,12,15,17H,2-4,6,8-9H2,1H3
InChIKeyNQGRMMLPBVIYBS-UHFFFAOYSA-N
XLogP4.07
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.25
LogP ≤ 54.07
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-(4-bromo-2-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine
CID 114382016
1-cyclopropyl-3-(3-nitrophenyl)-N-propylpropan-1-amine
CID 63355258
N-[1-cyclopropyl-2-(2-methyl-4-nitrophenyl)ethyl]propan-1-amine
CID 63355424
1-cyclopropyl-3-(2-methyl-3-nitrophenyl)-N-propylpropan-1-amine
CID 63355442
1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine
CID 60995717
1-(2-bromo-4-nitrophenyl)pentan-3-amine
CID 60791388
N-[(2-bromo-4-nitrophenyl)methyl]propan-1-amine
CID 60790578
3-[(2-bromo-4-nitrophenyl)methyl]-N-propylpentan-2-amine
CID 60999532
1-cyclopropyl-3-(2,4-dichlorophenyl)-N-propylpropan-1-amine
CID 63401428
1-cyclopropyl-3-(2,3-difluoro-4-methylphenyl)-N-propylpropan-1-amine
CID 107514366
2-[(2-bromo-4-nitrophenyl)methyl]-N-propylcyclohexan-1-amine
CID 63399835
N-[2-(2-bromo-4-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 55085491

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine?
The IUPAC name of 3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine (CID 63354973) is 3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine.
What is the SMILES notation for 3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine?
The canonical SMILES for 3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine is CCCNC(CCc1ccc([N+](=O)[O-])cc1Br)C1CC1.
What is the InChIKey of 3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine?
The InChIKey is NQGRMMLPBVIYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21BrN2O2/c1-2-9-17-15(12-3-4-12)8-6-11-5-7-13(18(19)20)10-14(11)16/h5,7,10,12,15,17H,2-4,6,8-9H2,1H3.
What are the key properties of 3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine?
3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine has a molecular weight of 341.25 g/mol, XLogP of 4.07, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine is sourced from PubChem (CID 63354973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).