1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine

C15H23BrN2O2 — CID 60995717

IUPAC1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine
SMILESCCNC(CCc1ccc([N+](=O)[O-])cc1Br)C(C)(C)C
InChIInChI=1S/C15H23BrN2O2/c1-5-17-14(15(2,3)4)9-7-11-6-8-12(18(19)20)10-13(11)16/h6,8,10,14,17H,5,7,9H2,1-4H3
InChIKeyCIPNVKFKXPILOY-UHFFFAOYSA-N
MW343.27 g/mol
LogP4.31
Rot. Bonds6

About 1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine

1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine (PubChem CID 60995717) has the molecular formula C15H23BrN2O2 and a molecular weight of 343.27 g/mol. Its IUPAC name is 1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine.

Molecular Properties

Compound Name1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine
PubChem CID60995717
Molecular FormulaC15H23BrN2O2
Molecular Weight343.27 g/mol
Exact Mass342.09
IUPAC Name1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine
SMILESCCNC(CCc1ccc([N+](=O)[O-])cc1Br)C(C)(C)C
InChIInChI=1S/C15H23BrN2O2/c1-5-17-14(15(2,3)4)9-7-11-6-8-12(18(19)20)10-13(11)16/h6,8,10,14,17H,5,7,9H2,1-4H3
InChIKeyCIPNVKFKXPILOY-UHFFFAOYSA-N
XLogP4.31
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.27
LogP ≤ 54.31
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

1-(2-bromo-4-nitrophenyl)pentan-3-amine
CID 60791388
3-(2-bromo-4-nitrophenyl)-1-cyclopropyl-N-propylpropan-1-amine
CID 63354973
2-bromo-1-(3-bromo-4-methoxybutyl)-4-nitrobenzene
CID 62320212
4-(2-bromo-4-nitrophenyl)-1-methoxy-N-methylbutan-2-amine
CID 62319831
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
1-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]-N-ethylethanamine
CID 79108509
N-ethyl-3,3-dimethyl-1-(4-nitrophenyl)sulfanylbutan-2-amine
CID 64611370
2-[(2-bromo-4-nitrophenyl)methyl]pentanoic acid
CID 61130078
N-ethyl-3,3-dimethyl-1-(4-nitro-2-pyridinyl)butan-2-amine
CID 63201814
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
2-bromo-N-(2,3-dimethylbutyl)-4-nitroaniline
CID 64598369

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine?
The IUPAC name of 1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine (CID 60995717) is 1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine.
What is the SMILES notation for 1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine?
The canonical SMILES for 1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine is CCNC(CCc1ccc([N+](=O)[O-])cc1Br)C(C)(C)C.
What is the InChIKey of 1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine?
The InChIKey is CIPNVKFKXPILOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23BrN2O2/c1-5-17-14(15(2,3)4)9-7-11-6-8-12(18(19)20)10-13(11)16/h6,8,10,14,17H,5,7,9H2,1-4H3.
What are the key properties of 1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine?
1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine has a molecular weight of 343.27 g/mol, XLogP of 4.31, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromo-4-nitrophenyl)-N-ethyl-4,4-dimethylpentan-3-amine is sourced from PubChem (CID 60995717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).