4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline

C16H17BrN2O2 — CID 63462520

IUPAC4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline
SMILESCN(CCCc1ccccc1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17BrN2O2/c1-18(11-5-8-13-6-3-2-4-7-13)15-10-9-14(17)12-16(15)19(20)21/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyXYVLXCXHDILDJE-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.43
Rot. Bonds6

About 4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline

4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline (PubChem CID 63462520) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline.

Molecular Properties

Compound Name4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline
PubChem CID63462520
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline
SMILESCN(CCCc1ccccc1)c1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C16H17BrN2O2/c1-18(11-5-8-13-6-3-2-4-7-13)15-10-9-14(17)12-16(15)19(20)21/h2-4,6-7,9-10,12H,5,8,11H2,1H3
InChIKeyXYVLXCXHDILDJE-UHFFFAOYSA-N
XLogP4.43
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.23
LogP ≤ 54.43
H-Bond Donors ≤ 50
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

4-bromo-N-methyl-2-nitro-N-(2-phenylethyl)aniline
CID 65488505
N-[3-(4-bromo-N-methyl-2-nitroanilino)propyl]acetamide
CID 133303962
4-bromo-N-[(2-bromophenyl)methyl]-N-methyl-2-nitroaniline
CID 63462025
4-bromo-N-(2,2-dimethylpropyl)-N-methyl-2-nitroaniline
CID 63463828
4-[2-(4-bromophenyl)ethyl-methylamino]-3-nitrobenzenesulfonamide
CID 133292166
4-bromo-N-[(3-methoxyphenyl)methyl]-N-methyl-2-nitroaniline
CID 63462026
4-bromo-N-methyl-2-nitro-N-(pyridin-4-ylmethyl)aniline
CID 60724776
4-(5-bromo-N-methyl-2-nitroanilino)butanoic acid
CID 65341481
4-bromo-1-nitro-2-(2-phenylethyl)benzene
CID 58425619
N-benzyl-4-fluoro-N-methyl-2-nitroaniline
CID 146302250
4-bromo-2-nitro-N-(2-phenylethyl)aniline
CID 24902950
N-(4-bromo-2-nitrophenyl)-N-methylnitrous amide
CID 131861820

Frequently Asked Questions

What is the IUPAC name of 4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline?
The IUPAC name of 4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline (CID 63462520) is 4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline.
What is the SMILES notation for 4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline?
The canonical SMILES for 4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline is CN(CCCc1ccccc1)c1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline?
The InChIKey is XYVLXCXHDILDJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-18(11-5-8-13-6-3-2-4-7-13)15-10-9-14(17)12-16(15)19(20)21/h2-4,6-7,9-10,12H,5,8,11H2,1H3.
What are the key properties of 4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline?
4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline has a molecular weight of 349.23 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-N-methyl-2-nitro-N-(3-phenylpropyl)aniline is sourced from PubChem (CID 63462520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).