2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine

C16H17BrN2O2 — CID 43740669

IUPAC2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
SMILESCC(C)(NCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O2/c1-16(2,13-5-7-14(17)8-6-13)18-11-12-3-9-15(10-4-12)19(20)21/h3-10,18H,11H2,1-2H3
InChIKeyNRGQOFIQRAZXIM-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.38
Rot. Bonds5

About 2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine

2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine (PubChem CID 43740669) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine.

Molecular Properties

Compound Name2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
PubChem CID43740669
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine
SMILESCC(C)(NCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1
InChIInChI=1S/C16H17BrN2O2/c1-16(2,13-5-7-14(17)8-6-13)18-11-12-3-9-15(10-4-12)19(20)21/h3-10,18H,11H2,1-2H3
InChIKeyNRGQOFIQRAZXIM-UHFFFAOYSA-N
XLogP4.38
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.38
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-[2-(4-bromophenyl)propan-2-yl]-4-nitrobenzenesulfonamide
CID 39703771
1-bromo-4-nitrobenzene;ethane
CID 91498714
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
CID 2850055
2-(4-bromophenyl)-N-[(3,5-dichlorophenyl)methyl]propan-2-amine
CID 60789418
2,2-dimethyl-N-[(4-nitrophenyl)methyl]propan-1-amine
CID 61167196
2-ethyl-2-[(4-nitrophenyl)methylamino]butan-1-ol
CID 62517132
N-[(4-nitrophenyl)methyl]-4-(trifluoromethyl)aniline
CID 22353776
4-bromo-1-N,1-N-dimethyl-2-N-[(4-nitrophenyl)methyl]benzene-1,2-diamine
CID 43226805
N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
CID 63749901
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
4-[[2-(4-bromophenyl)propan-2-ylamino]methyl]-2-methoxyphenol
CID 43740703
2-(tert-butylamino)-N-[(4-nitrophenyl)methyl]acetamide
CID 49489257

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine?
The IUPAC name of 2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine (CID 43740669) is 2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine.
What is the SMILES notation for 2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine?
The canonical SMILES for 2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine is CC(C)(NCc1ccc([N+](=O)[O-])cc1)c1ccc(Br)cc1.
What is the InChIKey of 2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine?
The InChIKey is NRGQOFIQRAZXIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-16(2,13-5-7-14(17)8-6-13)18-11-12-3-9-15(10-4-12)19(20)21/h3-10,18H,11H2,1-2H3.
What are the key properties of 2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine?
2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine has a molecular weight of 349.23 g/mol, XLogP of 4.38, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenyl)-N-[(4-nitrophenyl)methyl]propan-2-amine is sourced from PubChem (CID 43740669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).