1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine

C16H17BrN2O2 — CID 103114587

IUPAC1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
SMILESCc1cc(CNCc2cccc([N+](=O)[O-])c2C)ccc1Br
InChIInChI=1S/C16H17BrN2O2/c1-11-8-13(6-7-15(11)17)9-18-10-14-4-3-5-16(12(14)2)19(20)21/h3-8,18H,9-10H2,1-2H3
InChIKeyCBVXUWSTYBIDOY-UHFFFAOYSA-N
MW349.23 g/mol
LogP4.26
Rot. Bonds5

About 1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine

1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine (PubChem CID 103114587) has the molecular formula C16H17BrN2O2 and a molecular weight of 349.23 g/mol. Its IUPAC name is 1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine.

Molecular Properties

Compound Name1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
PubChem CID103114587
Molecular FormulaC16H17BrN2O2
Molecular Weight349.23 g/mol
Exact Mass348.05
IUPAC Name1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
SMILESCc1cc(CNCc2cccc([N+](=O)[O-])c2C)ccc1Br
InChIInChI=1S/C16H17BrN2O2/c1-11-8-13(6-7-15(11)17)9-18-10-14-4-3-5-16(12(14)2)19(20)21/h3-8,18H,9-10H2,1-2H3
InChIKeyCBVXUWSTYBIDOY-UHFFFAOYSA-N
XLogP4.26
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 ≤ 54.26
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-(4-bromo-3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 103114744
1-(3-fluorophenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine
CID 43509052
3-[[(2-methyl-3-nitrophenyl)methylamino]methyl]phenol
CID 103114699
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
2-[[(4-bromo-3-nitrophenyl)methylamino]methyl]phenol
CID 115603398
N-[(5-bromofuran-2-yl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103820239
N-[(2,6-dichlorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114558
N-[(3-chloro-5-fluorophenyl)methyl]-1-(2-methyl-3-nitrophenyl)methanamine
CID 103114695
3-bromo-N-[(4-bromo-3-methylphenyl)methyl]-4-nitroaniline
CID 82862126
N-[(2-methyl-3-nitrophenyl)methyl]propan-1-amine
CID 43509035
1-(4-methoxy-3-methylphenyl)-N-[(2-nitrophenyl)methyl]methanamine
CID 60777643
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine?
The IUPAC name of 1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine (CID 103114587) is 1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine.
What is the SMILES notation for 1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine?
The canonical SMILES for 1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine is Cc1cc(CNCc2cccc([N+](=O)[O-])c2C)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine?
The InChIKey is CBVXUWSTYBIDOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN2O2/c1-11-8-13(6-7-15(11)17)9-18-10-14-4-3-5-16(12(14)2)19(20)21/h3-8,18H,9-10H2,1-2H3.
What are the key properties of 1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine?
1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine has a molecular weight of 349.23 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methylphenyl)-N-[(2-methyl-3-nitrophenyl)methyl]methanamine is sourced from PubChem (CID 103114587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).