N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline

C14H13BrN2O2 — CID 2850055

IUPACN-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN2O2/c1-10-8-13(17(18)19)6-7-14(10)16-9-11-2-4-12(15)5-3-11/h2-8,16H,9H2,1H3
InChIKeyNYOBJTZOYOCQSM-UHFFFAOYSA-N
MW321.17 g/mol
LogP4.28
Rot. Bonds4

About N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline

N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline (PubChem CID 2850055) has the molecular formula C14H13BrN2O2 and a molecular weight of 321.17 g/mol. Its IUPAC name is N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline.

Molecular Properties

Compound NameN-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
PubChem CID2850055
Molecular FormulaC14H13BrN2O2
Molecular Weight321.17 g/mol
Exact Mass320.02
IUPAC NameN-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline
SMILESCc1cc([N+](=O)[O-])ccc1NCc1ccc(Br)cc1
InChIInChI=1S/C14H13BrN2O2/c1-10-8-13(17(18)19)6-7-14(10)16-9-11-2-4-12(15)5-3-11/h2-8,16H,9H2,1H3
InChIKeyNYOBJTZOYOCQSM-UHFFFAOYSA-N
XLogP4.28
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.17
LogP ≤ 54.28
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-[[4-(aminomethyl)phenyl]methyl]-2-methyl-4-nitroaniline
CID 81089838
N-benzyl-2-methyl-4-nitroaniline
CID 2851650
2-methyl-N-[(4-methylsulfanylphenyl)methyl]-4-nitroaniline
CID 2850630
N-[(4-bromophenyl)methyl]-2-chloro-5-nitroaniline
CID 43718810
N-[(3,5-dichlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 60789804
N-[(4-bromophenyl)methyl]-2-(difluoromethyl)-4-nitroaniline
CID 63749901
2-bromo-N-[(3,4-dimethylphenyl)methyl]-4-nitroaniline
CID 43790274
2-bromo-N-[(4-ethylphenyl)methyl]-4-nitroaniline
CID 43742237
N-[(3-chlorophenyl)methyl]-2-methyl-4-nitroaniline
CID 43425365
N-[(3-bromo-5-nitrophenyl)methyl]-2,4-dimethylaniline
CID 103350428
2-methyl-4-nitro-N-[(3,4,5-trimethoxyphenyl)methyl]aniline
CID 71894202
2-bromo-N-[(3-bromo-4-methylphenyl)methyl]-5-nitroaniline
CID 105401632

Frequently Asked Questions

What is the IUPAC name of N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline?
The IUPAC name of N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline (CID 2850055) is N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline.
What is the SMILES notation for N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline?
The canonical SMILES for N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline is Cc1cc([N+](=O)[O-])ccc1NCc1ccc(Br)cc1.
What is the InChIKey of N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline?
The InChIKey is NYOBJTZOYOCQSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13BrN2O2/c1-10-8-13(17(18)19)6-7-14(10)16-9-11-2-4-12(15)5-3-11/h2-8,16H,9H2,1H3.
What are the key properties of N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline?
N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline has a molecular weight of 321.17 g/mol, XLogP of 4.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-bromophenyl)methyl]-2-methyl-4-nitroaniline is sourced from PubChem (CID 2850055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).